GENERAL INFO

Title: ts-to-hx-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291947
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1501.09196675 Eh
Zero-point correction 0.129384 Eh
Thermal correction to Energy 0.143540 Eh
Thermal correction to Enthalpy 0.144484 Eh
Thermal correction to Gibbs Free Energy 0.086423 Eh
Sum of electronic and zero-point Energies -1500.962583 Eh
Sum of electronic and thermal Energies -1500.948427 Eh
Sum of electronic and thermal Enthalpies -1500.947483 Eh
Sum of electronic and thermal Free Energies -1501.005544 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.09196675 Eh

Energy Value Units
HF -1501.0919667 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1501.09196675 Eh
Zero-point correction 0.129384 Eh
Thermal correction to Energy 0.143540 Eh
Thermal correction to Enthalpy 0.144484 Eh
Thermal correction to Gibbs Free Energy 0.086423 Eh
Sum of electronic and zero-point Energies -1500.962583 Eh
Sum of electronic and thermal Energies -1500.948427 Eh
Sum of electronic and thermal Enthalpies -1500.947483 Eh
Sum of electronic and thermal Free Energies -1501.005544 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.09196675 Eh

Energy Value Units
HF -1501.0919667 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0429 3.4806 -0.6418 14.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3899 -105.2962 -105.4511 -3.1230 -0.2391 -5.7488

JOB |

Energies

Energy Value Units
SCF Done: -1501.09196675 Eh

Energy Value Units
HF -1501.0919667 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0429 3.4806 -0.6418 14.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3899 -105.2962 -105.4511 -3.1230 -0.2391 -5.7488

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