GENERAL INFO

Title: ZnODMF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C12H28N4O5Zn
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2846.93738654 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2846.93738654 Eh

Energy Value Units
HF -2846.9373865 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2846.93738654 Eh
Zero-point correction 0.415559 Eh
Thermal correction to Energy 0.445668 Eh
Thermal correction to Enthalpy 0.446612 Eh
Thermal correction to Gibbs Free Energy 0.352852 Eh
Sum of electronic and zero-point Energies -2846.521828 Eh
Sum of electronic and thermal Energies -2846.491719 Eh
Sum of electronic and thermal Enthalpies -2846.490775 Eh
Sum of electronic and thermal Free Energies -2846.584534 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.8941 -8.3930 4.0776 23.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9656 -100.4596 -134.3103 -10.9040 3.4552 3.7436

JOB |

Energies

Energy Value Units
SCF Done: -2846.93738654 Eh

Energy Value Units
HF -2846.9373865 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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