GENERAL INFO

Title: 1-red-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304850
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: H2Cl2MoO2
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: -1139.91518619 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1139.91518619 Eh
Zero-point correction 0.030638 Eh
Thermal correction to Energy 0.038677 Eh
Thermal correction to Enthalpy 0.039621 Eh
Thermal correction to Gibbs Free Energy -0.004134 Eh
Sum of electronic and zero-point Energies -1139.884548 Eh
Sum of electronic and thermal Energies -1139.876509 Eh
Sum of electronic and thermal Enthalpies -1139.875565 Eh
Sum of electronic and thermal Free Energies -1139.919320 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1139.91518619 Eh

Energy Value Units
HF -1139.9151862 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1139.91518619 Eh

Energy Value Units
HF -1139.9151862 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3591 0.0386 -4.5840 4.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7725 -65.2615 -44.0832 -0.7137 4.0412 -0.1095

JOB |

Energies

Energy Value Units
SCF Done: -1139.91518619 Eh

Energy Value Units
HF -1139.9151862 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3591 0.0386 -4.5840 4.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7725 -65.2615 -44.0832 -0.7137 4.0412 -0.1095

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