GENERAL INFO

Title: /vacuum/complexes foso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 1 O 3 Os 1
Calculation type: Single point TS
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: -415.842558715 Eh
Zero-point correction 0.012119 Eh
Thermal correction to Energy 0.017282 Eh
Thermal correction to Enthalpy 0.018227 Eh
Thermal correction to Gibbs Free Energy -0.018148 Eh
Sum of electronic and zero-point Energies -415.830440 Eh
Sum of electronic and thermal Energies -415.825276 Eh
Sum of electronic and thermal Enthalpies -415.824332 Eh
Sum of electronic and thermal Free Energies -415.860707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0991 0.0008 0.0006 0.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0034 -39.6556 -39.6556 0.0005 0.0003 0.0002

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