GENERAL INFO

Title: /vacuum/complexes ch3-cuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Cu 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: -277.215220357 Eh
Zero-point correction 0.067678 Eh
Thermal correction to Energy 0.073869 Eh
Thermal correction to Enthalpy 0.074814 Eh
Thermal correction to Gibbs Free Energy 0.037540 Eh
Sum of electronic and zero-point Energies -277.147543 Eh
Sum of electronic and thermal Energies -277.141351 Eh
Sum of electronic and thermal Enthalpies -277.140407 Eh
Sum of electronic and thermal Free Energies -277.177680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7721 -34.3608 -34.3613 0.0001 0.0000 0.0005

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