GENERAL INFO

Title: int-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328922
Program: Gaussian 16 ES64L-G16RevA.03
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: -3612.46074570 Eh

Spin

S^2

S**2 before annihilation = 1.4805

JOB |

Energies

Energy Value Units
SCF Done: -3612.46074570 Eh

Energy Value Units
HF -3612.4607457 Eh

Spin

S^2

S**2 before annihilation = 1.4805

JOB |

Energies

Energy Value Units
SCF Done: -3612.46074570 Eh
Zero-point correction 0.528815 Eh
Thermal correction to Energy 0.564893 Eh
Thermal correction to Enthalpy 0.565837 Eh
Thermal correction to Gibbs Free Energy 0.459125 Eh
Sum of electronic and zero-point Energies -3611.931931 Eh
Sum of electronic and thermal Energies -3611.895853 Eh
Sum of electronic and thermal Enthalpies -3611.894909 Eh
Sum of electronic and thermal Free Energies -3612.001621 Eh

Spin

S^2

S**2 before annihilation = 1.4805

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2777 -0.0473 4.7335 19.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5448 -169.8168 -264.4679 -3.2612 10.6981 -2.4851

JOB |

Energies

Energy Value Units
SCF Done: -3612.46074570 Eh

Energy Value Units
HF -3612.4607457 Eh

Spin

S^2

S**2 before annihilation = 1.4805

JOB |

Energies

Energy Value Units
SCF Done: -3612.46074570 Eh

Energy Value Units
HF -3612.4607457 Eh

Spin

S^2

S**2 before annihilation = 1.4805

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