GENERAL INFO

Title: ts-23-pr-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280462
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kiriakidi, Sofia
Formula: C12H28Cl2MoO6
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: -1912.95794951 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1912.95794951 Eh
Zero-point correction 0.402553 Eh
Thermal correction to Energy 0.429787 Eh
Thermal correction to Enthalpy 0.430731 Eh
Thermal correction to Gibbs Free Energy 0.347632 Eh
Sum of electronic and zero-point Energies -1912.555397 Eh
Sum of electronic and thermal Energies -1912.528163 Eh
Sum of electronic and thermal Enthalpies -1912.527219 Eh
Sum of electronic and thermal Free Energies -1912.610318 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1912.95794951 Eh

Energy Value Units
HF -1912.9579495 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1912.95794951 Eh

Energy Value Units
HF -1912.9579495 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1703 11.1220 1.0623 11.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6379 -165.5060 -166.5281 -3.0270 8.1072 0.6062

JOB |

Energies

Energy Value Units
SCF Done: -1912.95794951 Eh

Energy Value Units
HF -1912.9579495 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1703 11.1220 1.0623 11.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6379 -165.5059 -166.5281 -3.0270 8.1072 0.6062

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