GENERAL INFO

Title: /vacuum/complexes clwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 Cl 1 O 5 W 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.24919877 Eh
Zero-point correction 0.041408 Eh
Thermal correction to Energy 0.055460 Eh
Thermal correction to Enthalpy 0.056404 Eh
Thermal correction to Gibbs Free Energy -0.002750 Eh
Sum of electronic and zero-point Energies -1094.207790 Eh
Sum of electronic and thermal Energies -1094.193739 Eh
Sum of electronic and thermal Enthalpies -1094.192795 Eh
Sum of electronic and thermal Free Energies -1094.251949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6863 -0.0007 -0.0073 2.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8900 -107.8508 -107.8418 0.0076 0.0394 0.0045

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