GENERAL INFO

Title: /vacuum/metal_frag nbnh24b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 N 4 Nb 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: -280.710155036 Eh
Zero-point correction 0.101213 Eh
Thermal correction to Energy 0.110525 Eh
Thermal correction to Enthalpy 0.111469 Eh
Thermal correction to Gibbs Free Energy 0.067517 Eh
Sum of electronic and zero-point Energies -280.608942 Eh
Sum of electronic and thermal Energies -280.599630 Eh
Sum of electronic and thermal Enthalpies -280.598686 Eh
Sum of electronic and thermal Free Energies -280.642638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.2275 -0.2788 0.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1359 -32.4799 -35.6434 -0.0948 0.0477 -1.2222

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