GENERAL INFO

Title: /vacuum/complexes fenilomewco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 12 H 7 O 6 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: -980.173423905 Eh
Zero-point correction 0.162105 Eh
Thermal correction to Energy 0.182527 Eh
Thermal correction to Enthalpy 0.183471 Eh
Thermal correction to Gibbs Free Energy 0.108585 Eh
Sum of electronic and zero-point Energies -980.011319 Eh
Sum of electronic and thermal Energies -979.990897 Eh
Sum of electronic and thermal Enthalpies -979.989953 Eh
Sum of electronic and thermal Free Energies -980.064839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2299 -1.0968 -0.0006 3.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8396 -143.7089 -147.9096 8.0839 -0.0043 -0.0073

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