GENERAL INFO

Title: int-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328920
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 4

JOB |

Energies

Energy Value Units
SCF Done: -3612.46076572 Eh

Spin

S^2

S**2 before annihilation = 3.8001

JOB |

Energies

Energy Value Units
SCF Done: -3612.46076572 Eh

Energy Value Units
HF -3612.4607657 Eh

Spin

S^2

S**2 before annihilation = 3.8001

JOB |

Energies

Energy Value Units
SCF Done: -3612.46076572 Eh
Zero-point correction 0.528063 Eh
Thermal correction to Energy 0.564437 Eh
Thermal correction to Enthalpy 0.565381 Eh
Thermal correction to Gibbs Free Energy 0.456847 Eh
Sum of electronic and zero-point Energies -3611.932703 Eh
Sum of electronic and thermal Energies -3611.896329 Eh
Sum of electronic and thermal Enthalpies -3611.895385 Eh
Sum of electronic and thermal Free Energies -3612.003918 Eh

Spin

S^2

S**2 before annihilation = 3.8001

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0363 -0.9872 5.9657 18.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8094 -164.2642 -270.5670 0.5144 4.9616 -10.0379

JOB |

Energies

Energy Value Units
SCF Done: -3612.46076572 Eh

Energy Value Units
HF -3612.4607657 Eh

Spin

S^2

S**2 before annihilation = 3.8001

JOB |

Energies

Energy Value Units
SCF Done: -3612.46076572 Eh

Energy Value Units
HF -3612.4607657 Eh

Spin

S^2

S**2 before annihilation = 3.8001

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