GENERAL INFO

Title: /vacuum/complexes ch3-niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Ni 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.017757379 Eh
Zero-point correction 0.059256 Eh
Thermal correction to Energy 0.065929 Eh
Thermal correction to Enthalpy 0.066873 Eh
Thermal correction to Gibbs Free Energy 0.028554 Eh
Sum of electronic and zero-point Energies -553.958502 Eh
Sum of electronic and thermal Energies -553.951828 Eh
Sum of electronic and thermal Enthalpies -553.950884 Eh
Sum of electronic and thermal Free Energies -553.989203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4783 -0.0008 0.0027 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0639 -45.4413 -45.4398 -0.0063 0.0085 -0.0007

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