GENERAL INFO

Title: /vacuum/complexes omecucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 Cu 1 N 1 O 1
Calculation type: Single point TS
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: -405.449828614 Eh
Zero-point correction 0.047668 Eh
Thermal correction to Energy 0.054571 Eh
Thermal correction to Enthalpy 0.055515 Eh
Thermal correction to Gibbs Free Energy 0.016173 Eh
Sum of electronic and zero-point Energies -405.402161 Eh
Sum of electronic and thermal Energies -405.395257 Eh
Sum of electronic and thermal Enthalpies -405.394313 Eh
Sum of electronic and thermal Free Energies -405.433656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1551 0.6123 -0.0012 4.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7624 -42.3444 -41.0531 -5.1291 -0.0014 0.0005

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