GENERAL INFO

Title: /vacuum/complexes cocuch3_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cu 1 O 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -350.604311275 Eh
Zero-point correction 0.042515 Eh
Thermal correction to Energy 0.048447 Eh
Thermal correction to Enthalpy 0.049391 Eh
Thermal correction to Gibbs Free Energy 0.013061 Eh
Sum of electronic and zero-point Energies -350.561796 Eh
Sum of electronic and thermal Energies -350.555865 Eh
Sum of electronic and thermal Enthalpies -350.554920 Eh
Sum of electronic and thermal Free Energies -350.591250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -2.7653 0.0000 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0683 -36.7458 -31.0678 0.0036 0.0000 0.0000

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