GENERAL INFO

Title: /vacuum/complexes fenilomenipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 7 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: -2440.26004599 Eh
Zero-point correction 0.151165 Eh
Thermal correction to Energy 0.175996 Eh
Thermal correction to Enthalpy 0.176940 Eh
Thermal correction to Gibbs Free Energy 0.090335 Eh
Sum of electronic and zero-point Energies -2440.108881 Eh
Sum of electronic and thermal Energies -2440.084050 Eh
Sum of electronic and thermal Enthalpies -2440.083106 Eh
Sum of electronic and thermal Free Energies -2440.169711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2829 1.0735 -0.0001 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6760 -166.9195 -172.6749 -8.9411 0.0035 -0.0029

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