GENERAL INFO

Title: ts-23-s-prw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304837
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H16Cl2MoO5
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: -1602.19391790 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1602.19391790 Eh
Zero-point correction 0.229058 Eh
Thermal correction to Energy 0.247057 Eh
Thermal correction to Enthalpy 0.248001 Eh
Thermal correction to Gibbs Free Energy 0.184707 Eh
Sum of electronic and zero-point Energies -1601.964860 Eh
Sum of electronic and thermal Energies -1601.946861 Eh
Sum of electronic and thermal Enthalpies -1601.945917 Eh
Sum of electronic and thermal Free Energies -1602.009210 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1602.19391790 Eh

Energy Value Units
HF -1602.1939179 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1602.19391790 Eh

Energy Value Units
HF -1602.1939179 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4561 4.2863 -1.2293 11.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0120 -100.9737 -120.6766 2.9044 0.6085 6.0493

JOB |

Energies

Energy Value Units
SCF Done: -1602.19391790 Eh

Energy Value Units
HF -1602.1939179 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4561 4.2863 -1.2293 11.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0120 -100.9737 -120.6766 2.9044 0.6085 6.0493

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