GENERAL INFO

Title: /vacuum/complexes sime3nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 17 N 4 Nb 1 Si 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: -690.193183668 Eh
Zero-point correction 0.213206 Eh
Thermal correction to Energy 0.231055 Eh
Thermal correction to Enthalpy 0.231999 Eh
Thermal correction to Gibbs Free Energy 0.168916 Eh
Sum of electronic and zero-point Energies -689.979978 Eh
Sum of electronic and thermal Energies -689.962129 Eh
Sum of electronic and thermal Enthalpies -689.961185 Eh
Sum of electronic and thermal Free Energies -690.024268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 0.0167 0.2236 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9056 -81.6658 -81.3923 -0.0505 -1.2331 -0.0622

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