GENERAL INFO

Title: /vacuum/complexes bpinniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 7 B 1 Ni 1 O 2 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: -768.116558330 Eh
Zero-point correction 0.093818 Eh
Thermal correction to Energy 0.103481 Eh
Thermal correction to Enthalpy 0.104425 Eh
Thermal correction to Gibbs Free Energy 0.055638 Eh
Sum of electronic and zero-point Energies -768.022741 Eh
Sum of electronic and thermal Energies -768.013078 Eh
Sum of electronic and thermal Enthalpies -768.012133 Eh
Sum of electronic and thermal Free Energies -768.060920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6890 -0.0278 -0.0217 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3355 -72.2073 -65.7222 0.0034 0.0201 0.5623

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