GENERAL INFO

Title: 1-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304851
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: Cl2MoO2
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: -1138.64422393 Eh

Spin

S^2

S**2 before annihilation = 2.0073

JOB |

Energies

Energy Value Units
SCF Done: -1138.64422393 Eh
Zero-point correction 0.007754 Eh
Thermal correction to Energy 0.013804 Eh
Thermal correction to Enthalpy 0.014748 Eh
Thermal correction to Gibbs Free Energy -0.025526 Eh
Sum of electronic and zero-point Energies -1138.636470 Eh
Sum of electronic and thermal Energies -1138.630420 Eh
Sum of electronic and thermal Enthalpies -1138.629476 Eh
Sum of electronic and thermal Free Energies -1138.669750 Eh

Spin

S^2

S**2 before annihilation = 2.0073

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1138.64422393 Eh

Energy Value Units
HF -1138.6442239 Eh

Spin

S^2

S**2 before annihilation = 2.0073

JOB |

Energies

Energy Value Units
SCF Done: -1138.64422393 Eh

Energy Value Units
HF -1138.6442239 Eh

Spin

S^2

S**2 before annihilation = 2.0073

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5584 0.0024 -0.0027 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0788 -53.4715 -62.8400 -0.0021 0.0033 -0.3621

JOB |

Energies

Energy Value Units
SCF Done: -1138.64422393 Eh

Energy Value Units
HF -1138.6442239 Eh

Spin

S^2

S**2 before annihilation = 2.0073

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5584 0.0024 -0.0027 2.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0788 -53.4715 -62.8400 -0.0021 0.0033 -0.3621

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