GENERAL INFO

Title: /vacuum/complexes fenilclwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 11 H 4 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: -1325.24742794 Eh
Zero-point correction 0.119977 Eh
Thermal correction to Energy 0.139044 Eh
Thermal correction to Enthalpy 0.139988 Eh
Thermal correction to Gibbs Free Energy 0.068070 Eh
Sum of electronic and zero-point Energies -1325.127451 Eh
Sum of electronic and thermal Energies -1325.108384 Eh
Sum of electronic and thermal Enthalpies -1325.107440 Eh
Sum of electronic and thermal Free Energies -1325.179357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2781 -0.0009 -0.0003 0.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8187 -141.5251 -147.3357 -0.0033 -0.0026 -0.0042

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