GENERAL INFO

Title: 4-s-di
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304856
Program: Gaussian 16 ES64L-G16RevC.01
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: -1760.27421389 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1760.27421389 Eh

Energy Value Units
HF -1760.2742139 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1760.27421389 Eh
Zero-point correction 0.353977 Eh
Thermal correction to Energy 0.377210 Eh
Thermal correction to Enthalpy 0.378154 Eh
Thermal correction to Gibbs Free Energy 0.304240 Eh
Sum of electronic and zero-point Energies -1759.920237 Eh
Sum of electronic and thermal Energies -1759.897004 Eh
Sum of electronic and thermal Enthalpies -1759.896060 Eh
Sum of electronic and thermal Free Energies -1759.969974 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1760.27421389 Eh

Energy Value Units
HF -1760.2742139 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0521 -7.6930 0.6914 7.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4067 -150.5416 -150.7438 -0.1123 -0.8471 0.2035

JOB |

Energies

Energy Value Units
SCF Done: -1760.27421389 Eh

Energy Value Units
HF -1760.2742139 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0521 -7.6930 0.6914 7.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4067 -150.5416 -150.7438 -0.1123 -0.8471 0.2035

Report data Creative Commons License
This HTML file Creative Commons License