GENERAL INFO

Title: IVprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C27H19Al2Cl6N3NiO4
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: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -6257.26583922 Eh

Spin

S^2

S**2 before annihilation = 0.7671

JOB |

Energies

Energy Value Units
SCF Done: -6257.26583922 Eh

Energy Value Units
HF -6257.2658392 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 16.7247 -2.3884 16.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-484.3063 -277.7508 -313.8193 29.2521 -40.2741 13.2287

JOB |

Energies

Energy Value Units
SCF Done: -6257.26583922 Eh
Zero-point correction 0.419076 Eh
Thermal correction to Energy 0.460984 Eh
Thermal correction to Enthalpy 0.461928 Eh
Thermal correction to Gibbs Free Energy 0.338382 Eh
Sum of electronic and zero-point Energies -6256.846764 Eh
Sum of electronic and thermal Energies -6256.804856 Eh
Sum of electronic and thermal Enthalpies -6256.803911 Eh
Sum of electronic and thermal Free Energies -6256.927457 Eh

Spin

S^2

S**2 before annihilation = 0.7671

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 16.7247 -2.3884 16.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-484.3063 -277.7508 -313.8193 29.2521 -40.2741 13.2287

JOB |

Energies

Energy Value Units
SCF Done: -6257.26583922 Eh

Energy Value Units
HF -6257.2658392 Eh

Spin

S^2

S**2 before annihilation = 0.7671

JOB |

Energies

Energy Value Units
SCF Done: -6257.26583922 Eh

Energy Value Units
HF -6257.2658392 Eh

Spin

S^2

S**2 before annihilation = 0.7671

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