GENERAL INFO

Title: int-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C32H44N4O6Zn
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 1

JOB |

Energies

Energy Value Units
SCF Done: -3692.67989871 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3692.67989871 Eh

Energy Value Units
HF -3692.6798987 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3692.67989871 Eh
Zero-point correction 0.716351 Eh
Thermal correction to Energy 0.764778 Eh
Thermal correction to Enthalpy 0.765722 Eh
Thermal correction to Gibbs Free Energy 0.631770 Eh
Sum of electronic and zero-point Energies -3691.963548 Eh
Sum of electronic and thermal Energies -3691.915121 Eh
Sum of electronic and thermal Enthalpies -3691.914176 Eh
Sum of electronic and thermal Free Energies -3692.048128 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.6903 -22.5458 0.8106 33.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8816 -237.6512 -234.3398 -35.3127 5.4854 7.3470

JOB |

Energies

Energy Value Units
SCF Done: -3692.67989871 Eh

Energy Value Units
HF -3692.6798987 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3692.67989871 Eh

Energy Value Units
HF -3692.6798987 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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