GENERAL INFO

Title: /vacuum/complexes fenilomeniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 Ni 1 O 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: -860.304897671 Eh
Zero-point correction 0.147107 Eh
Thermal correction to Energy 0.159174 Eh
Thermal correction to Enthalpy 0.160118 Eh
Thermal correction to Gibbs Free Energy 0.106096 Eh
Sum of electronic and zero-point Energies -860.157791 Eh
Sum of electronic and thermal Energies -860.145724 Eh
Sum of electronic and thermal Enthalpies -860.144780 Eh
Sum of electronic and thermal Free Energies -860.198801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1177 -1.2404 -0.0250 4.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4501 -83.5603 -87.7499 6.6509 -0.0155 -0.0009

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