GENERAL INFO

Title: /vacuum/complexes chch2incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cl 2 In 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.38752828 Eh
Zero-point correction 0.043829 Eh
Thermal correction to Energy 0.051465 Eh
Thermal correction to Enthalpy 0.052409 Eh
Thermal correction to Gibbs Free Energy 0.008714 Eh
Sum of electronic and zero-point Energies -1000.343700 Eh
Sum of electronic and thermal Energies -1000.336064 Eh
Sum of electronic and thermal Enthalpies -1000.335120 Eh
Sum of electronic and thermal Free Energies -1000.378815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0367 -2.3520 -0.0010 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7577 -56.3426 -49.7796 -3.8775 0.0041 0.0006

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