GENERAL INFO

Title: /vacuum/complexes owco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.061858592 Eh
Zero-point correction 0.038992 Eh
Thermal correction to Energy 0.053350 Eh
Thermal correction to Enthalpy 0.054294 Eh
Thermal correction to Gibbs Free Energy -0.005869 Eh
Sum of electronic and zero-point Energies -709.022867 Eh
Sum of electronic and thermal Energies -709.008509 Eh
Sum of electronic and thermal Enthalpies -709.007565 Eh
Sum of electronic and thermal Free Energies -709.067727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.0063 1.8711 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0078 -117.0032 -133.4040 0.0008 -0.0384 -0.0659

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