GENERAL INFO

Title: /vacuum/complexes pf3cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Cr 1 F 3 O 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -953.679627817 Eh
Zero-point correction 0.020409 Eh
Thermal correction to Energy 0.029659 Eh
Thermal correction to Enthalpy 0.030604 Eh
Thermal correction to Gibbs Free Energy -0.016054 Eh
Sum of electronic and zero-point Energies -953.659219 Eh
Sum of electronic and thermal Energies -953.649968 Eh
Sum of electronic and thermal Enthalpies -953.649024 Eh
Sum of electronic and thermal Free Energies -953.695682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9779 0.0002 0.0002 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0291 -63.3833 -63.3818 -0.0003 0.0004 0.0003

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