GENERAL INFO

Title: /vacuum/complexes omenbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 11 N 4 Nb 1 O 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: -396.100694019 Eh
Zero-point correction 0.143623 Eh
Thermal correction to Energy 0.156258 Eh
Thermal correction to Enthalpy 0.157202 Eh
Thermal correction to Gibbs Free Energy 0.105679 Eh
Sum of electronic and zero-point Energies -395.957071 Eh
Sum of electronic and thermal Energies -395.944436 Eh
Sum of electronic and thermal Enthalpies -395.943492 Eh
Sum of electronic and thermal Free Energies -395.995015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3555 0.0313 -0.7476 0.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5278 -60.4430 -57.2706 -0.0897 2.1521 -0.2933

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