GENERAL INFO

Title: /vacuum/complexes fnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 F 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -380.840469407 Eh
Zero-point correction 0.104513 Eh
Thermal correction to Energy 0.114742 Eh
Thermal correction to Enthalpy 0.115686 Eh
Thermal correction to Gibbs Free Energy 0.070103 Eh
Sum of electronic and zero-point Energies -380.735957 Eh
Sum of electronic and thermal Energies -380.725728 Eh
Sum of electronic and thermal Enthalpies -380.724783 Eh
Sum of electronic and thermal Free Energies -380.770366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3411 -0.0003 -0.0943 3.3424

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9243 -50.8759 -46.6954 -0.0003 0.7494 -0.0085

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