GENERAL INFO

Title: /vacuum/complexes bpinnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 12 B 1 N 4 Nb 1 O 2
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: -534.927104492 Eh
Zero-point correction 0.172502 Eh
Thermal correction to Energy 0.186929 Eh
Thermal correction to Enthalpy 0.187874 Eh
Thermal correction to Gibbs Free Energy 0.130147 Eh
Sum of electronic and zero-point Energies -534.754602 Eh
Sum of electronic and thermal Energies -534.740175 Eh
Sum of electronic and thermal Enthalpies -534.739231 Eh
Sum of electronic and thermal Free Energies -534.796957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0539 0.0048 -0.0645 0.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3271 -78.6430 -73.0627 -0.0238 0.1419 -0.3662

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