GENERAL INFO

Title: int-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C25H22ClN2NiO3
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -3267.39323340 Eh

Spin

S^2

S**2 before annihilation = 0.8086

JOB |

Energies

Energy Value Units
SCF Done: -3267.39323340 Eh

Energy Value Units
HF -3267.3932334 Eh

Spin

S^2

S**2 before annihilation = 0.8086

JOB |

Energies

Energy Value Units
SCF Done: -3267.39323340 Eh
Zero-point correction 0.416311 Eh
Thermal correction to Energy 0.445702 Eh
Thermal correction to Enthalpy 0.446646 Eh
Thermal correction to Gibbs Free Energy 0.355066 Eh
Sum of electronic and zero-point Energies -3266.976922 Eh
Sum of electronic and thermal Energies -3266.947531 Eh
Sum of electronic and thermal Enthalpies -3266.946587 Eh
Sum of electronic and thermal Free Energies -3267.038168 Eh

Spin

S^2

S**2 before annihilation = 0.8086

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0982 -3.2401 -7.2772 8.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8149 -132.6784 -221.0078 8.3694 8.8978 -3.6924

JOB |

Energies

Energy Value Units
SCF Done: -3267.39323340 Eh

Energy Value Units
HF -3267.3932334 Eh

Spin

S^2

S**2 before annihilation = 0.8086

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