GENERAL INFO

Title: /vacuum/complexes ofenowco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 4 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: -863.944734215 Eh
Zero-point correction 0.112161 Eh
Thermal correction to Energy 0.129643 Eh
Thermal correction to Enthalpy 0.130588 Eh
Thermal correction to Gibbs Free Energy 0.062787 Eh
Sum of electronic and zero-point Energies -863.832573 Eh
Sum of electronic and thermal Energies -863.815091 Eh
Sum of electronic and thermal Enthalpies -863.814147 Eh
Sum of electronic and thermal Free Energies -863.881947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9590 0.0011 0.0006 5.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7280 -109.7029 -118.3794 0.0021 0.0012 -0.0009

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