GENERAL INFO

Title: ts-45-s-di
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304855
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C12H24Cl2MoO4
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: -1760.23450794 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1760.23464522 Eh

Energy Value Units
HF -1760.2346452 Eh

Spin

S^2

S**2 before annihilation = 0.1315

JOB |

Energies

Energy Value Units
SCF Done: -1760.23464522 Eh
Zero-point correction 0.348725 Eh
Thermal correction to Energy 0.373584 Eh
Thermal correction to Enthalpy 0.374528 Eh
Thermal correction to Gibbs Free Energy 0.296260 Eh
Sum of electronic and zero-point Energies -1759.885920 Eh
Sum of electronic and thermal Energies -1759.861061 Eh
Sum of electronic and thermal Enthalpies -1759.860117 Eh
Sum of electronic and thermal Free Energies -1759.938385 Eh

Spin

S^2

S**2 before annihilation = 0.1315

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1760.23464522 Eh

Energy Value Units
HF -1760.2346452 Eh

Spin

S^2

S**2 before annihilation = 0.1315

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2475 9.7256 0.9923 10.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1073 -153.5078 -144.7263 2.6100 2.3750 -1.1507

JOB |

Energies

Energy Value Units
SCF Done: -1760.23464522 Eh

Energy Value Units
HF -1760.2346452 Eh

Spin

S^2

S**2 before annihilation = 0.1315

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2475 9.7256 0.9923 10.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1074 -153.5079 -144.7263 2.6100 2.3750 -1.1507

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