GENERAL INFO

Title: /vacuum/complexes nme3nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 F 9 N 1 Ni 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2268.51409828 Eh
Zero-point correction 0.154869 Eh
Thermal correction to Energy 0.177466 Eh
Thermal correction to Enthalpy 0.178410 Eh
Thermal correction to Gibbs Free Energy 0.099848 Eh
Sum of electronic and zero-point Energies -2268.359229 Eh
Sum of electronic and thermal Energies -2268.336632 Eh
Sum of electronic and thermal Enthalpies -2268.335688 Eh
Sum of electronic and thermal Free Energies -2268.414250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 0.0159 5.2932 5.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6001 -134.5246 -117.7986 -0.0232 0.2675 -0.0075

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