GENERAL INFO

Title: /vacuum/complexes sih3-nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 N 4 Nb 1 Si 1
Calculation type: Single point TS
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: -572.212040053 Eh
Zero-point correction 0.126552 Eh
Thermal correction to Energy 0.138774 Eh
Thermal correction to Enthalpy 0.139718 Eh
Thermal correction to Gibbs Free Energy 0.089825 Eh
Sum of electronic and zero-point Energies -572.085488 Eh
Sum of electronic and thermal Energies -572.073266 Eh
Sum of electronic and thermal Enthalpies -572.072322 Eh
Sum of electronic and thermal Free Energies -572.122215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7087 -0.0002 -0.1008 3.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8586 -60.2753 -60.8816 0.0001 1.5058 -0.0003

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