GENERAL INFO

Title: /vacuum/complexes pf3oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 3 O 3 Os 1 P 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.434968329 Eh
Zero-point correction 0.020310 Eh
Thermal correction to Energy 0.029842 Eh
Thermal correction to Enthalpy 0.030786 Eh
Thermal correction to Gibbs Free Energy -0.017959 Eh
Sum of electronic and zero-point Energies -956.414658 Eh
Sum of electronic and thermal Energies -956.405127 Eh
Sum of electronic and thermal Enthalpies -956.404182 Eh
Sum of electronic and thermal Free Energies -956.452927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5181 0.0002 -0.0001 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8126 -56.3120 -56.3097 0.0003 0.0006 0.0000

Report data Creative Commons License
This HTML file Creative Commons License