GENERAL INFO

Title: ts-int-2-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328923
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 2

JOB |

Energies

Energy Value Units
SCF Done: -3612.45699461 Eh

Spin

S^2

S**2 before annihilation = 1.3259

JOB |

Energies

Energy Value Units
SCF Done: -3612.45699461 Eh

Energy Value Units
HF -3612.4569946 Eh

Spin

S^2

S**2 before annihilation = 1.3259

JOB |

Energies

Energy Value Units
SCF Done: -3612.45699461 Eh
Zero-point correction 0.527991 Eh
Thermal correction to Energy 0.563768 Eh
Thermal correction to Enthalpy 0.564712 Eh
Thermal correction to Gibbs Free Energy 0.458976 Eh
Sum of electronic and zero-point Energies -3611.929003 Eh
Sum of electronic and thermal Energies -3611.893227 Eh
Sum of electronic and thermal Enthalpies -3611.892283 Eh
Sum of electronic and thermal Free Energies -3611.998019 Eh

Spin

S^2

S**2 before annihilation = 1.3259

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6446 -1.8219 4.0108 20.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7226 -167.9697 -260.0329 -0.1356 12.8454 -5.2840

JOB |

Energies

Energy Value Units
SCF Done: -3612.45699461 Eh

Energy Value Units
HF -3612.4569946 Eh

Spin

S^2

S**2 before annihilation = 1.3259

JOB |

Energies

Energy Value Units
SCF Done: -3612.45699461 Eh

Energy Value Units
HF -3612.4569946 Eh

Spin

S^2

S**2 before annihilation = 1.3259

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