GENERAL INFO

Title: /vacuum/complexes pme3nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 17 N 4 Nb 1 P 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: -741.860200448 Eh
Zero-point correction 0.218937 Eh
Thermal correction to Energy 0.234535 Eh
Thermal correction to Enthalpy 0.235479 Eh
Thermal correction to Gibbs Free Energy 0.178334 Eh
Sum of electronic and zero-point Energies -741.641263 Eh
Sum of electronic and thermal Energies -741.625666 Eh
Sum of electronic and thermal Enthalpies -741.624722 Eh
Sum of electronic and thermal Free Energies -741.681866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3348 0.0015 0.4296 0.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3621 -68.5479 -67.1234 -0.0354 0.8315 0.0202

Report data Creative Commons License
This HTML file Creative Commons License