GENERAL INFO

Title: ts-III-IV
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320155
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: -2823.25230100 Eh

Spin

S^2

S**2 before annihilation = 0.8300

JOB |

Energies

Energy Value Units
SCF Done: -2823.25230100 Eh

Energy Value Units
HF -2823.252301 Eh

Spin

S^2

S**2 before annihilation = 0.8300

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0111 -8.8317 7.1823 21.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6431 -219.4056 -199.3191 -8.5924 -18.8586 -1.9952

JOB |

Energies

Energy Value Units
SCF Done: -2823.25230100 Eh
Zero-point correction 0.385536 Eh
Thermal correction to Energy 0.411262 Eh
Thermal correction to Enthalpy 0.412206 Eh
Thermal correction to Gibbs Free Energy 0.327788 Eh
Sum of electronic and zero-point Energies -2822.866765 Eh
Sum of electronic and thermal Energies -2822.841039 Eh
Sum of electronic and thermal Enthalpies -2822.840095 Eh
Sum of electronic and thermal Free Energies -2822.924513 Eh

Spin

S^2

S**2 before annihilation = 0.8300

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0111 -8.8317 7.1823 21.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6431 -219.4057 -199.3191 -8.5924 -18.8587 -1.9952

JOB |

Energies

Energy Value Units
SCF Done: -2823.25230100 Eh

Energy Value Units
HF -2823.252301 Eh

Spin

S^2

S**2 before annihilation = 0.8300

JOB |

Energies

Energy Value Units
SCF Done: -2823.25230100 Eh

Energy Value Units
HF -2823.252301 Eh

Spin

S^2

S**2 before annihilation = 0.8300

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