GENERAL INFO

Title: /vacuum/complexes fwco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 F 1 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: -733.871363114 Eh
Zero-point correction 0.041630 Eh
Thermal correction to Energy 0.055440 Eh
Thermal correction to Enthalpy 0.056384 Eh
Thermal correction to Gibbs Free Energy -0.001885 Eh
Sum of electronic and zero-point Energies -733.829734 Eh
Sum of electronic and thermal Energies -733.815924 Eh
Sum of electronic and thermal Enthalpies -733.814979 Eh
Sum of electronic and thermal Free Energies -733.873248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 1.2487 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2209 -100.2268 -110.2309 -0.0009 0.0008 0.0001

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