GENERAL INFO

Title: IV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320159
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C26H19N3NiO2
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: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -2823.29535731 Eh

Spin

S^2

S**2 before annihilation = 0.7821

JOB |

Energies

Energy Value Units
SCF Done: -2823.29535731 Eh

Energy Value Units
HF -2823.2953573 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3477 -11.9111 7.5311 25.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9203 -214.7781 -204.3082 10.3157 -20.4032 4.7429

JOB |

Energies

Energy Value Units
SCF Done: -2823.29535731 Eh
Zero-point correction 0.388692 Eh
Thermal correction to Energy 0.414733 Eh
Thermal correction to Enthalpy 0.415678 Eh
Thermal correction to Gibbs Free Energy 0.329726 Eh
Sum of electronic and zero-point Energies -2822.906665 Eh
Sum of electronic and thermal Energies -2822.880624 Eh
Sum of electronic and thermal Enthalpies -2822.879680 Eh
Sum of electronic and thermal Free Energies -2822.965631 Eh

Spin

S^2

S**2 before annihilation = 0.7821

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.3477 -11.9111 7.5311 25.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9202 -214.7781 -204.3082 10.3158 -20.4032 4.7429

JOB |

Energies

Energy Value Units
SCF Done: -2823.29535731 Eh

Energy Value Units
HF -2823.2953573 Eh

Spin

S^2

S**2 before annihilation = 0.7821

JOB |

Energies

Energy Value Units
SCF Done: -2823.29535731 Eh

Energy Value Units
HF -2823.2953573 Eh

Spin

S^2

S**2 before annihilation = 0.7821

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