GENERAL INFO

Title: ts-1112-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304868
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H9Cl2MoNO3
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1502.32074303 Eh

Spin

S^2

S**2 before annihilation = 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -1502.32074303 Eh
Zero-point correction 0.152025 Eh
Thermal correction to Energy 0.167656 Eh
Thermal correction to Enthalpy 0.168600 Eh
Thermal correction to Gibbs Free Energy 0.106964 Eh
Sum of electronic and zero-point Energies -1502.168718 Eh
Sum of electronic and thermal Energies -1502.153087 Eh
Sum of electronic and thermal Enthalpies -1502.152143 Eh
Sum of electronic and thermal Free Energies -1502.213779 Eh

Spin

S^2

S**2 before annihilation = 0.0534

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.32074303 Eh

Spin

S^2

S**2 before annihilation = 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -1502.32074303 Eh
Zero-point correction 0.152025 Eh
Thermal correction to Energy 0.167656 Eh
Thermal correction to Enthalpy 0.168600 Eh
Thermal correction to Gibbs Free Energy 0.106964 Eh
Sum of electronic and zero-point Energies -1502.168718 Eh
Sum of electronic and thermal Energies -1502.153087 Eh
Sum of electronic and thermal Enthalpies -1502.152143 Eh
Sum of electronic and thermal Free Energies -1502.213779 Eh

Spin

S^2

S**2 before annihilation = 0.0534

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1502.32074303 Eh

Spin

S^2

S**2 before annihilation = 0.0534

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7887 0.5444 -4.2583 4.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3007 -110.1459 -102.1702 -10.0277 10.2332 -8.8456

JOB |

Energies

Energy Value Units
SCF Done: -1502.32074303 Eh

Spin

S^2

S**2 before annihilation = 0.0534

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7887 0.5444 -4.2583 4.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3007 -110.1459 -102.1702 -10.0277 10.2332 -8.8456

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