GENERAL INFO

Title: /vacuum/complexes ch3-nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 11 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: -320.828726315 Eh
Zero-point correction 0.137856 Eh
Thermal correction to Energy 0.149168 Eh
Thermal correction to Enthalpy 0.150112 Eh
Thermal correction to Gibbs Free Energy 0.102575 Eh
Sum of electronic and zero-point Energies -320.690871 Eh
Sum of electronic and thermal Energies -320.679559 Eh
Sum of electronic and thermal Enthalpies -320.678614 Eh
Sum of electronic and thermal Free Energies -320.726152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9891 -0.0036 0.0595 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3797 -54.3945 -51.9900 0.0027 -1.2306 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License