GENERAL INFO

Title: 5-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270686
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1525.84671374 Eh

Spin

S^2

S**2 before annihilation = 2.0144

JOB |

Energies

Energy Value Units
SCF Done: -1525.84671374 Eh
Zero-point correction 0.200715 Eh
Thermal correction to Energy 0.221769 Eh
Thermal correction to Enthalpy 0.222713 Eh
Thermal correction to Gibbs Free Energy 0.148524 Eh
Sum of electronic and zero-point Energies -1525.645999 Eh
Sum of electronic and thermal Energies -1525.624945 Eh
Sum of electronic and thermal Enthalpies -1525.624000 Eh
Sum of electronic and thermal Free Energies -1525.698189 Eh

Spin

S^2

S**2 before annihilation = 2.0144

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.84671374 Eh

Energy Value Units
HF -1525.8467137 Eh

Spin

S^2

S**2 before annihilation = 2.0144

JOB |

Energies

Energy Value Units
SCF Done: -1525.84671374 Eh

Energy Value Units
HF -1525.8467137 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9271 -9.6741 -3.3128 10.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3315 -102.5318 -106.8034 -6.2614 -2.4041 -5.3813

JOB |

Energies

Energy Value Units
SCF Done: -1525.84671374 Eh

Energy Value Units
HF -1525.8467137 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9271 -9.6741 -3.3128 10.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3315 -102.5318 -106.8034 -6.2614 -2.4041 -5.3812

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