GENERAL INFO

Title: /vacuum/complexes fenilclniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 Cl 1 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: -1205.38164982 Eh
Zero-point correction 0.105077 Eh
Thermal correction to Energy 0.115805 Eh
Thermal correction to Enthalpy 0.116749 Eh
Thermal correction to Gibbs Free Energy 0.065720 Eh
Sum of electronic and zero-point Energies -1205.276573 Eh
Sum of electronic and thermal Energies -1205.265845 Eh
Sum of electronic and thermal Enthalpies -1205.264900 Eh
Sum of electronic and thermal Free Energies -1205.315930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0139 -0.0022 -0.0130 1.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9104 -81.5202 -87.2696 -0.0117 -0.0334 0.0020

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