GENERAL INFO

Title: ts-45-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304885
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1525.83666110 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.83666110 Eh
Zero-point correction 0.201692 Eh
Thermal correction to Energy 0.220948 Eh
Thermal correction to Enthalpy 0.221892 Eh
Thermal correction to Gibbs Free Energy 0.154105 Eh
Sum of electronic and zero-point Energies -1525.634969 Eh
Sum of electronic and thermal Energies -1525.615713 Eh
Sum of electronic and thermal Enthalpies -1525.614769 Eh
Sum of electronic and thermal Free Energies -1525.682556 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.83666110 Eh

Energy Value Units
HF -1525.8366611 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.83666110 Eh

Energy Value Units
HF -1525.8366611 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5193 0.5345 0.4181 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1073 -115.6239 -106.8831 -6.1464 -4.3288 3.6147

JOB |

Energies

Energy Value Units
SCF Done: -1525.83666110 Eh

Energy Value Units
HF -1525.8366611 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5193 0.5345 0.4181 9.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1074 -115.6239 -106.8831 -6.1464 -4.3288 3.6147

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