GENERAL INFO

Title: /vacuum/complexes fenilno2nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 F 9 N 1 Ni 1 O 2 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: -2530.26195638 Eh
Zero-point correction 0.121489 Eh
Thermal correction to Energy 0.146168 Eh
Thermal correction to Enthalpy 0.147112 Eh
Thermal correction to Gibbs Free Energy 0.061034 Eh
Sum of electronic and zero-point Energies -2530.140467 Eh
Sum of electronic and thermal Energies -2530.115788 Eh
Sum of electronic and thermal Enthalpies -2530.114844 Eh
Sum of electronic and thermal Free Energies -2530.200922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3594 -0.2835 0.0555 4.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3331 -170.0273 -172.0197 0.8567 -0.2288 -0.0883

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