GENERAL INFO

Title: /vacuum/complexes cowco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.265918289 Eh
Zero-point correction 0.048972 Eh
Thermal correction to Energy 0.063549 Eh
Thermal correction to Enthalpy 0.064493 Eh
Thermal correction to Gibbs Free Energy 0.004855 Eh
Sum of electronic and zero-point Energies -747.216947 Eh
Sum of electronic and thermal Energies -747.202369 Eh
Sum of electronic and thermal Enthalpies -747.201425 Eh
Sum of electronic and thermal Free Energies -747.261064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9124 -93.9064 -93.9055 0.0024 0.0026 -0.0037

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