GENERAL INFO

Title: 4-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304847
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H14Cl2MoO4
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: -1525.80835546 Eh

Spin

S^2

S**2 before annihilation = 2.0088

JOB |

Energies

Energy Value Units
SCF Done: -1525.80835546 Eh
Zero-point correction 0.204048 Eh
Thermal correction to Energy 0.221754 Eh
Thermal correction to Enthalpy 0.222698 Eh
Thermal correction to Gibbs Free Energy 0.158682 Eh
Sum of electronic and zero-point Energies -1525.604308 Eh
Sum of electronic and thermal Energies -1525.586602 Eh
Sum of electronic and thermal Enthalpies -1525.585657 Eh
Sum of electronic and thermal Free Energies -1525.649674 Eh

Spin

S^2

S**2 before annihilation = 2.0088

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.80835546 Eh

Energy Value Units
HF -1525.8083555 Eh

Spin

S^2

S**2 before annihilation = 2.0088

JOB |

Energies

Energy Value Units
SCF Done: -1525.80835546 Eh

Energy Value Units
HF -1525.8083555 Eh

Spin

S^2

S**2 before annihilation = 2.0088

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5801 2.3372 -1.5084 9.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7361 -106.7495 -109.7865 5.7208 -0.8050 -1.0322

JOB |

Energies

Energy Value Units
SCF Done: -1525.80835546 Eh

Energy Value Units
HF -1525.8083555 Eh

Spin

S^2

S**2 before annihilation = 2.0088

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5801 2.3372 -1.5084 9.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7360 -106.7495 -109.7865 5.7208 -0.8050 -1.0322

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