GENERAL INFO

Title: ts-23-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304838
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: -1525.81261912 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.81261912 Eh
Zero-point correction 0.202468 Eh
Thermal correction to Energy 0.219548 Eh
Thermal correction to Enthalpy 0.220492 Eh
Thermal correction to Gibbs Free Energy 0.157688 Eh
Sum of electronic and zero-point Energies -1525.610151 Eh
Sum of electronic and thermal Energies -1525.593071 Eh
Sum of electronic and thermal Enthalpies -1525.592127 Eh
Sum of electronic and thermal Free Energies -1525.654931 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.81261912 Eh

Energy Value Units
HF -1525.8126191 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.81261912 Eh

Energy Value Units
HF -1525.8126191 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3761 1.7101 0.1466 2.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4400 -111.3058 -110.9856 5.3495 5.2873 -1.0191

JOB |

Energies

Energy Value Units
SCF Done: -1525.81261912 Eh

Energy Value Units
HF -1525.8126191 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3761 1.7101 0.1466 2.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4401 -111.3058 -110.9856 5.3495 5.2873 -1.0191

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