GENERAL INFO

Title: /vacuum/complexes omenipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 F 9 Ni 1 O 1 P 3
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: -2209.20539960 Eh
Zero-point correction 0.069108 Eh
Thermal correction to Energy 0.089601 Eh
Thermal correction to Enthalpy 0.090545 Eh
Thermal correction to Gibbs Free Energy 0.014254 Eh
Sum of electronic and zero-point Energies -2209.136292 Eh
Sum of electronic and thermal Energies -2209.115798 Eh
Sum of electronic and thermal Enthalpies -2209.114854 Eh
Sum of electronic and thermal Free Energies -2209.191145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 0.0005 -2.3440 2.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8070 -134.1713 -132.9166 0.0035 1.3375 0.0094

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