GENERAL INFO

Title: int-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328924
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: -3612.47769505 Eh

Spin

S^2

S**2 before annihilation = 0.8611

JOB |

Energies

Energy Value Units
SCF Done: -3612.47769505 Eh

Energy Value Units
HF -3612.477695 Eh

Spin

S^2

S**2 before annihilation = 0.8611

JOB |

Energies

Energy Value Units
SCF Done: -3612.47769505 Eh
Zero-point correction 0.528259 Eh
Thermal correction to Energy 0.565464 Eh
Thermal correction to Enthalpy 0.566408 Eh
Thermal correction to Gibbs Free Energy 0.456342 Eh
Sum of electronic and zero-point Energies -3611.949436 Eh
Sum of electronic and thermal Energies -3611.912231 Eh
Sum of electronic and thermal Enthalpies -3611.911287 Eh
Sum of electronic and thermal Free Energies -3612.021353 Eh

Spin

S^2

S**2 before annihilation = 0.8611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1083 -12.3419 2.7589 15.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4880 -186.4167 -253.5295 30.6152 -0.8150 -14.4163

JOB |

Energies

Energy Value Units
SCF Done: -3612.47769505 Eh

Energy Value Units
HF -3612.477695 Eh

Spin

S^2

S**2 before annihilation = 0.8611

JOB |

Energies

Energy Value Units
SCF Done: -3612.47769505 Eh

Energy Value Units
HF -3612.477695 Eh

Spin

S^2

S**2 before annihilation = 0.8611

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