GENERAL INFO

Title: 1-red-t-no-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304832
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: Cl2MoO
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.56198164 Eh

Spin

S^2

S**2 before annihilation = 2.0211

JOB |

Energies

Energy Value Units
SCF Done: -1063.56198164 Eh

Energy Value Units
HF -1063.5619816 Eh

Spin

S^2

S**2 before annihilation = 2.0211

JOB |

Energies

Energy Value Units
SCF Done: -1063.56198164 Eh
Zero-point correction 0.004954 Eh
Thermal correction to Energy 0.010612 Eh
Thermal correction to Enthalpy 0.011556 Eh
Thermal correction to Gibbs Free Energy -0.028342 Eh
Sum of electronic and zero-point Energies -1063.557027 Eh
Sum of electronic and thermal Energies -1063.551370 Eh
Sum of electronic and thermal Enthalpies -1063.550425 Eh
Sum of electronic and thermal Free Energies -1063.590323 Eh

Spin

S^2

S**2 before annihilation = 2.0211

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1063.56198164 Eh

Energy Value Units
HF -1063.5619816 Eh

Spin

S^2

S**2 before annihilation = 2.0211

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.1903 -0.0972 0.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5068 -56.4801 -49.7377 0.0006 -0.0000 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -1063.56198164 Eh

Energy Value Units
HF -1063.5619816 Eh

Spin

S^2

S**2 before annihilation = 2.0211

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.1903 -0.0972 0.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5068 -56.4801 -49.7377 0.0006 -0.0000 -0.0530

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