GENERAL INFO

Title: 1-red-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270684
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1139.92669520 Eh

Spin

S^2

S**2 before annihilation = 2.0144

JOB |

Energies

Energy Value Units
SCF Done: -1139.92669520 Eh
Zero-point correction 0.030172 Eh
Thermal correction to Energy 0.038462 Eh
Thermal correction to Enthalpy 0.039406 Eh
Thermal correction to Gibbs Free Energy -0.005359 Eh
Sum of electronic and zero-point Energies -1139.896523 Eh
Sum of electronic and thermal Energies -1139.888233 Eh
Sum of electronic and thermal Enthalpies -1139.887289 Eh
Sum of electronic and thermal Free Energies -1139.932054 Eh

Spin

S^2

S**2 before annihilation = 2.0144

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1139.92669520 Eh

Energy Value Units
HF -1139.9266952 Eh

Spin

S^2

S**2 before annihilation = 2.0144

JOB |

Energies

Energy Value Units
SCF Done: -1139.92669520 Eh

Energy Value Units
HF -1139.9266952 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1570 4.8365 3.9684 6.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6812 -53.5745 -54.4225 0.3756 0.1336 10.1966

JOB |

Energies

Energy Value Units
SCF Done: -1139.92669520 Eh

Energy Value Units
HF -1139.9266952 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1570 4.8365 3.9684 6.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6812 -53.5745 -54.4225 0.3756 0.1336 10.1966

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