GENERAL INFO

Title: I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C25H19N3Ni
Calculation type: Single point Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2634.89334705 Eh
Zero-point correction 0.370570 Eh
Thermal correction to Energy 0.393855 Eh
Thermal correction to Enthalpy 0.394799 Eh
Thermal correction to Gibbs Free Energy 0.315281 Eh
Sum of electronic and zero-point Energies -2634.522777 Eh
Sum of electronic and thermal Energies -2634.499492 Eh
Sum of electronic and thermal Enthalpies -2634.498548 Eh
Sum of electronic and thermal Free Energies -2634.578066 Eh

Spin

S^2

S**2 before annihilation = 1.4838

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5139 -1.0496 0.4375 7.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4147 -204.3970 -180.3859 -6.9540 -5.6695 -10.7782

JOB |

Energies

Energy Value Units
SCF Done: -2634.89334705 Eh

Energy Value Units
HF -2634.8933471 Eh

Spin

S^2

S**2 before annihilation = 1.4838

JOB |

Energies

Energy Value Units
SCF Done: -2634.89334705 Eh

Energy Value Units
HF -2634.8933471 Eh

Spin

S^2

S**2 before annihilation = 1.4838

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