GENERAL INFO

Title: ts-34-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270689
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: -1525.84176659 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.84176658 Eh
Zero-point correction 0.203268 Eh
Thermal correction to Energy 0.219379 Eh
Thermal correction to Enthalpy 0.220323 Eh
Thermal correction to Gibbs Free Energy 0.160948 Eh
Sum of electronic and zero-point Energies -1525.638498 Eh
Sum of electronic and thermal Energies -1525.622388 Eh
Sum of electronic and thermal Enthalpies -1525.621444 Eh
Sum of electronic and thermal Free Energies -1525.680819 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.84176659 Eh

Energy Value Units
HF -1525.8417666 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.84176659 Eh

Energy Value Units
HF -1525.8417666 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2259 -1.2893 -0.0636 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5521 -103.1528 -114.3008 -4.4305 -2.1905 1.4299

JOB |

Energies

Energy Value Units
SCF Done: -1525.84176659 Eh

Energy Value Units
HF -1525.8417666 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2259 -1.2893 -0.0636 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5521 -103.1528 -114.3008 -4.4305 -2.1905 1.4299

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