GENERAL INFO

Title: /vacuum/complexes nme3cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 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: -411.784652963 Eh
Zero-point correction 0.159048 Eh
Thermal correction to Energy 0.168631 Eh
Thermal correction to Enthalpy 0.169576 Eh
Thermal correction to Gibbs Free Energy 0.123966 Eh
Sum of electronic and zero-point Energies -411.625605 Eh
Sum of electronic and thermal Energies -411.616022 Eh
Sum of electronic and thermal Enthalpies -411.615077 Eh
Sum of electronic and thermal Free Energies -411.660687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9059 0.0005 -0.0002 5.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4916 -46.5185 -46.5174 -0.0004 -0.0017 -0.0002

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