GENERAL INFO

Title: /vacuum/complexes ofenoniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.117703367 Eh
Zero-point correction 0.098386 Eh
Thermal correction to Energy 0.107402 Eh
Thermal correction to Enthalpy 0.108346 Eh
Thermal correction to Gibbs Free Energy 0.061437 Eh
Sum of electronic and zero-point Energies -744.019317 Eh
Sum of electronic and thermal Energies -744.010301 Eh
Sum of electronic and thermal Enthalpies -744.009357 Eh
Sum of electronic and thermal Free Energies -744.056266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2708 0.0077 -0.0212 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3472 -53.1883 -62.3050 0.0267 0.0002 0.0001

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