GENERAL INFO

Title: 3-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270690
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: -1525.86198604 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.86198604 Eh
Zero-point correction 0.206478 Eh
Thermal correction to Energy 0.223872 Eh
Thermal correction to Enthalpy 0.224816 Eh
Thermal correction to Gibbs Free Energy 0.161729 Eh
Sum of electronic and zero-point Energies -1525.655509 Eh
Sum of electronic and thermal Energies -1525.638114 Eh
Sum of electronic and thermal Enthalpies -1525.637170 Eh
Sum of electronic and thermal Free Energies -1525.700257 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.86198604 Eh

Energy Value Units
HF -1525.861986 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.86198604 Eh

Energy Value Units
HF -1525.861986 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6738 0.3157 -0.2476 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5356 -105.8455 -112.2404 -8.1674 3.8922 0.8658

JOB |

Energies

Energy Value Units
SCF Done: -1525.86198604 Eh

Energy Value Units
HF -1525.861986 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6738 0.3157 -0.2476 4.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5356 -105.8455 -112.2404 -8.1674 3.8923 0.8658

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