GENERAL INFO

Title: /vacuum/complexes nchcuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 Cu 1 N 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: -330.712208818 Eh
Zero-point correction 0.053248 Eh
Thermal correction to Energy 0.059568 Eh
Thermal correction to Enthalpy 0.060513 Eh
Thermal correction to Gibbs Free Energy 0.023898 Eh
Sum of electronic and zero-point Energies -330.658961 Eh
Sum of electronic and thermal Energies -330.652640 Eh
Sum of electronic and thermal Enthalpies -330.651696 Eh
Sum of electronic and thermal Free Energies -330.688311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2314 3.0756 5.4773 7.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1182 -30.3869 -24.7953 2.7073 4.8205 4.5871

Report data Creative Commons License
This HTML file Creative Commons License