GENERAL INFO

Title: /SET 2-cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C12H12ClN2NiO2
Calculation type: Geometry optimization Structure
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2691.47214401 Eh

Energy Value Units
HF -2691.472144 Eh

Spin

S^2

S**2 before annihilation = 0.5593

JOB |

Energies

Energy Value Units
SCF Done: -2691.47214401 Eh

Energy Value Units
HF -2691.472144 Eh

Spin

S^2

S**2 before annihilation = 0.5593

JOB |

Energies

Energy Value Units
SCF Done: -2691.47214401 Eh
Zero-point correction 0.227157 Eh
Thermal correction to Energy 0.243151 Eh
Thermal correction to Enthalpy 0.244095 Eh
Thermal correction to Gibbs Free Energy 0.182653 Eh
Sum of electronic and zero-point Energies -2691.244987 Eh
Sum of electronic and thermal Energies -2691.228993 Eh
Sum of electronic and thermal Enthalpies -2691.228049 Eh
Sum of electronic and thermal Free Energies -2691.289491 Eh

Spin

S^2

S**2 before annihilation = 0.5593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9944 -4.9527 0.0000 7.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1433 -108.8728 -117.0067 -24.7859 0.0001 -0.0002

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