GENERAL INFO

Title: ts-to-int-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291948
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1501.05959432 Eh
Zero-point correction 0.121666 Eh
Thermal correction to Energy 0.136818 Eh
Thermal correction to Enthalpy 0.137762 Eh
Thermal correction to Gibbs Free Energy 0.075535 Eh
Sum of electronic and zero-point Energies -1500.937929 Eh
Sum of electronic and thermal Energies -1500.922777 Eh
Sum of electronic and thermal Enthalpies -1500.921832 Eh
Sum of electronic and thermal Free Energies -1500.984059 Eh

Spin

S^2

S**2 before annihilation = 2.0499

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.05959432 Eh

Energy Value Units
HF -1501.0595943 Eh

Spin

S^2

S**2 before annihilation = 2.0499

JOB |

Energies

Energy Value Units
SCF Done: -1501.05959432 Eh
Zero-point correction 0.121666 Eh
Thermal correction to Energy 0.136818 Eh
Thermal correction to Enthalpy 0.137762 Eh
Thermal correction to Gibbs Free Energy 0.075535 Eh
Sum of electronic and zero-point Energies -1500.937929 Eh
Sum of electronic and thermal Energies -1500.922777 Eh
Sum of electronic and thermal Enthalpies -1500.921832 Eh
Sum of electronic and thermal Free Energies -1500.984059 Eh

Spin

S^2

S**2 before annihilation = 2.0499

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.05959432 Eh

Spin

S^2

S**2 before annihilation = 2.0499

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4124 1.2212 -1.9613 10.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4906 -113.6578 -99.2799 -1.3792 2.2386 -5.9076

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