GENERAL INFO

Title: /vacuum/complexes piridinanbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 13 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: -529.058171939 Eh
Zero-point correction 0.194726 Eh
Thermal correction to Energy 0.208801 Eh
Thermal correction to Enthalpy 0.209745 Eh
Thermal correction to Gibbs Free Energy 0.154143 Eh
Sum of electronic and zero-point Energies -528.863446 Eh
Sum of electronic and thermal Energies -528.849371 Eh
Sum of electronic and thermal Enthalpies -528.848427 Eh
Sum of electronic and thermal Free Energies -528.904029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6769 0.4013 -0.0011 0.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3929 -63.2949 -75.0311 -0.4263 0.0024 -0.0009

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