GENERAL INFO

Title: ts-12-s-Clout
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304839
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: -1525.84712376 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.84712376 Eh
Zero-point correction 0.202544 Eh
Thermal correction to Energy 0.218930 Eh
Thermal correction to Enthalpy 0.219874 Eh
Thermal correction to Gibbs Free Energy 0.159181 Eh
Sum of electronic and zero-point Energies -1525.644580 Eh
Sum of electronic and thermal Energies -1525.628194 Eh
Sum of electronic and thermal Enthalpies -1525.627250 Eh
Sum of electronic and thermal Free Energies -1525.687942 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1525.84712376 Eh

Energy Value Units
HF -1525.8471238 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1525.84712376 Eh

Energy Value Units
HF -1525.8471238 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9993 -3.0133 1.9826 9.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0169 -114.4981 -108.0696 -1.0737 -0.2628 -6.0799

JOB |

Energies

Energy Value Units
SCF Done: -1525.84712376 Eh

Energy Value Units
HF -1525.8471238 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9993 -3.0133 1.9825 9.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0169 -114.4981 -108.0696 -1.0737 -0.2629 -6.0799

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