GENERAL INFO

Title: III
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320160
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: -2823.26628892 Eh

Spin

S^2

S**2 before annihilation = 0.7990

JOB |

Energies

Energy Value Units
SCF Done: -2823.26628892 Eh

Energy Value Units
HF -2823.2662889 Eh

Spin

S^2

S**2 before annihilation = 0.7990

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8693 -8.2004 -5.5078 20.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2717 -210.7110 -202.6753 11.1325 -18.3459 9.9119

JOB |

Energies

Energy Value Units
SCF Done: -2823.26628892 Eh
Zero-point correction 0.385899 Eh
Thermal correction to Energy 0.412204 Eh
Thermal correction to Enthalpy 0.413148 Eh
Thermal correction to Gibbs Free Energy 0.327904 Eh
Sum of electronic and zero-point Energies -2822.880390 Eh
Sum of electronic and thermal Energies -2822.854085 Eh
Sum of electronic and thermal Enthalpies -2822.853141 Eh
Sum of electronic and thermal Free Energies -2822.938385 Eh

Spin

S^2

S**2 before annihilation = 0.7990

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8693 -8.2004 -5.5078 20.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2718 -210.7110 -202.6753 11.1325 -18.3459 9.9119

JOB |

Energies

Energy Value Units
SCF Done: -2823.26628892 Eh

Energy Value Units
HF -2823.2662889 Eh

Spin

S^2

S**2 before annihilation = 0.7990

JOB |

Energies

Energy Value Units
SCF Done: -2823.26628892 Eh

Energy Value Units
HF -2823.2662889 Eh

Spin

S^2

S**2 before annihilation = 0.7990

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