GENERAL INFO

Title: /vacuum/complexes ofenocucn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -520.257653105 Eh
Zero-point correction 0.078852 Eh
Thermal correction to Energy 0.087264 Eh
Thermal correction to Enthalpy 0.088208 Eh
Thermal correction to Gibbs Free Energy 0.043490 Eh
Sum of electronic and zero-point Energies -520.178801 Eh
Sum of electronic and thermal Energies -520.170389 Eh
Sum of electronic and thermal Enthalpies -520.169445 Eh
Sum of electronic and thermal Free Energies -520.214163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7687 -0.0001 -0.0005 10.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7120 -46.2623 -55.9439 -0.0004 -0.0031 0.0000

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