GENERAL INFO

Title: ts-int-3-4-correct
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330721
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: -3612.45819280 Eh

Spin

S^2

S**2 before annihilation = 1.7374

JOB |

Energies

Energy Value Units
SCF Done: -3612.45819280 Eh

Energy Value Units
HF -3612.4581928 Eh

Spin

S^2

S**2 before annihilation = 1.7374

JOB |

Energies

Energy Value Units
SCF Done: -3612.45819280 Eh
Zero-point correction 0.528007 Eh
Thermal correction to Energy 0.563582 Eh
Thermal correction to Enthalpy 0.564526 Eh
Thermal correction to Gibbs Free Energy 0.458810 Eh
Sum of electronic and zero-point Energies -3611.930186 Eh
Sum of electronic and thermal Energies -3611.894611 Eh
Sum of electronic and thermal Enthalpies -3611.893667 Eh
Sum of electronic and thermal Free Energies -3611.999383 Eh

Spin

S^2

S**2 before annihilation = 1.7374

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0399 -0.1791 6.3912 19.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6318 -167.5851 -257.3686 -0.3536 4.8929 -10.5480

JOB |

Energies

Energy Value Units
SCF Done: -3612.45819280 Eh

Energy Value Units
HF -3612.4581928 Eh

Spin

S^2

S**2 before annihilation = 1.7374

JOB |

Energies

Energy Value Units
SCF Done: -3612.45819280 Eh

Energy Value Units
HF -3612.4581928 Eh

Spin

S^2

S**2 before annihilation = 1.7374

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