GENERAL INFO

Title: ts-int-1-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C32H28ClN2NiO4
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: -3612.47580545 Eh

Spin

S^2

S**2 before annihilation = 0.8373

JOB |

Energies

Energy Value Units
SCF Done: -3612.47580545 Eh

Energy Value Units
HF -3612.4758054 Eh

Spin

S^2

S**2 before annihilation = 0.8373

JOB |

Energies

Energy Value Units
SCF Done: -3612.47580545 Eh
Zero-point correction 0.527953 Eh
Thermal correction to Energy 0.564523 Eh
Thermal correction to Enthalpy 0.565467 Eh
Thermal correction to Gibbs Free Energy 0.455511 Eh
Sum of electronic and zero-point Energies -3611.947853 Eh
Sum of electronic and thermal Energies -3611.911283 Eh
Sum of electronic and thermal Enthalpies -3611.910338 Eh
Sum of electronic and thermal Free Energies -3612.020294 Eh

Spin

S^2

S**2 before annihilation = 0.8373

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7647 10.4177 2.9198 14.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5215 -185.5435 -252.2599 29.0522 2.8415 15.4215

JOB |

Energies

Energy Value Units
SCF Done: -3612.47580545 Eh

Energy Value Units
HF -3612.4758054 Eh

Spin

S^2

S**2 before annihilation = 0.8373

JOB |

Energies

Energy Value Units
SCF Done: -3612.47580545 Eh

Energy Value Units
HF -3612.4758054 Eh

Spin

S^2

S**2 before annihilation = 0.8373

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