GENERAL INFO

Title: ZnDMF4_2+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C12H28N4O4Zn
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2771.55860583 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2771.55860583 Eh

Energy Value Units
HF -2771.5586058 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2771.55860583 Eh
Zero-point correction 0.415302 Eh
Thermal correction to Energy 0.445255 Eh
Thermal correction to Enthalpy 0.446199 Eh
Thermal correction to Gibbs Free Energy 0.351101 Eh
Sum of electronic and zero-point Energies -2771.143304 Eh
Sum of electronic and thermal Energies -2771.113351 Eh
Sum of electronic and thermal Enthalpies -2771.112407 Eh
Sum of electronic and thermal Free Energies -2771.207505 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2217 0.6813 0.5444 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9630 -64.7901 -81.8052 -0.5383 2.0000 0.2467

JOB |

Energies

Energy Value Units
SCF Done: -2771.55860583 Eh

Energy Value Units
HF -2771.5586058 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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