GENERAL INFO

Title: /vacuum/complexes fenilomenbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 15 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: -627.104962435 Eh
Zero-point correction 0.224780 Eh
Thermal correction to Energy 0.241874 Eh
Thermal correction to Enthalpy 0.242819 Eh
Thermal correction to Gibbs Free Energy 0.179530 Eh
Sum of electronic and zero-point Energies -626.880182 Eh
Sum of electronic and thermal Energies -626.863088 Eh
Sum of electronic and thermal Enthalpies -626.862144 Eh
Sum of electronic and thermal Free Energies -626.925432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8122 1.2499 -0.0007 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6864 -88.6649 -97.0120 7.1998 0.0001 -0.0016

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