GENERAL INFO

Title: 5-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270696
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: -1525.86189829 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.86189829 Eh
Zero-point correction 0.201338 Eh
Thermal correction to Energy 0.222246 Eh
Thermal correction to Enthalpy 0.223190 Eh
Thermal correction to Gibbs Free Energy 0.149714 Eh
Sum of electronic and zero-point Energies -1525.660560 Eh
Sum of electronic and thermal Energies -1525.639652 Eh
Sum of electronic and thermal Enthalpies -1525.638708 Eh
Sum of electronic and thermal Free Energies -1525.712184 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.86189829 Eh

Energy Value Units
HF -1525.8618983 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.86189829 Eh

Energy Value Units
HF -1525.8618983 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0063 11.2600 0.2905 11.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4764 -103.4552 -107.4655 2.9678 2.9919 5.8183

JOB |

Energies

Energy Value Units
SCF Done: -1525.86189829 Eh

Energy Value Units
HF -1525.8618983 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0064 11.2600 0.2905 11.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4764 -103.4552 -107.4655 2.9678 2.9919 5.8183

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