GENERAL INFO

Title: /vacuum/complexes chch2cuch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 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: -315.300806238 Eh
Zero-point correction 0.073933 Eh
Thermal correction to Energy 0.080780 Eh
Thermal correction to Enthalpy 0.081724 Eh
Thermal correction to Gibbs Free Energy 0.042145 Eh
Sum of electronic and zero-point Energies -315.226874 Eh
Sum of electronic and thermal Energies -315.220026 Eh
Sum of electronic and thermal Enthalpies -315.219082 Eh
Sum of electronic and thermal Free Energies -315.258662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6304 -0.2712 0.0010 0.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7143 -39.2165 -41.5631 0.6958 -0.0014 -0.0014

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