GENERAL INFO

Title: dodh-1-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304826
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H14Cl2MoO3
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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: -1450.70607245 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1450.70607245 Eh

Energy Value Units
HF -1450.7060725 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1450.70607245 Eh
Zero-point correction 0.204815 Eh
Thermal correction to Energy 0.220645 Eh
Thermal correction to Enthalpy 0.221589 Eh
Thermal correction to Gibbs Free Energy 0.162599 Eh
Sum of electronic and zero-point Energies -1450.501258 Eh
Sum of electronic and thermal Energies -1450.485428 Eh
Sum of electronic and thermal Enthalpies -1450.484483 Eh
Sum of electronic and thermal Free Energies -1450.543473 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1450.70607245 Eh

Energy Value Units
HF -1450.7060725 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5700 0.5450 1.0585 13.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1178 -100.9788 -106.5222 0.3375 3.4828 0.0821

JOB |

Energies

Energy Value Units
SCF Done: -1450.70607245 Eh

Energy Value Units
HF -1450.7060725 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5700 0.5450 1.0585 13.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1179 -100.9788 -106.5222 0.3375 3.4828 0.0821

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