GENERAL INFO

Title: /vacuum/complexes ch3-wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 3 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: -673.889877113 Eh
Zero-point correction 0.075304 Eh
Thermal correction to Energy 0.090241 Eh
Thermal correction to Enthalpy 0.091186 Eh
Thermal correction to Gibbs Free Energy 0.028744 Eh
Sum of electronic and zero-point Energies -673.814573 Eh
Sum of electronic and thermal Energies -673.799636 Eh
Sum of electronic and thermal Enthalpies -673.798692 Eh
Sum of electronic and thermal Free Energies -673.861133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0101 0.0268 -0.1064 0.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4213 -106.3976 -109.6508 0.0011 0.0610 0.2440

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