GENERAL INFO

Title: /vacuum/complexes nme3nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 17 N 5 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: -455.239063386 Eh
Zero-point correction 0.227379 Eh
Thermal correction to Energy 0.242374 Eh
Thermal correction to Enthalpy 0.243318 Eh
Thermal correction to Gibbs Free Energy 0.187693 Eh
Sum of electronic and zero-point Energies -455.011685 Eh
Sum of electronic and thermal Energies -454.996689 Eh
Sum of electronic and thermal Enthalpies -454.995745 Eh
Sum of electronic and thermal Free Energies -455.051370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0716 -0.0001 0.3091 0.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6623 -62.5400 -59.7545 -0.0096 1.0040 -0.0017

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