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All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-191.089611
Energy at 298.15K 
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy78.682634
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/6-31+G**
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31+G**
ABC
1.06837 0.12838 0.11882

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCSD(T)/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.454      
2 O -0.802      
3 O -0.660      
4 H 0.356      
5 H 0.371      
6 C -0.102      
7 H 0.118      
8 H 0.141      
9 H 0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.101 1.022 -0.520 3.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.697 2.074 -5.765
y 2.074 -18.809 1.812
z -5.765 1.812 -19.166
Traceless
 xyz
x -0.710 2.074 -5.765
y 2.074 0.622 1.812
z -5.765 1.812 0.088
Polar
3z2-r20.175
x2-y2-0.888
xy2.074
xz-5.765
yz1.812


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000