GENERAL INFO

Title: ts-to-hx-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304872
Program: Gaussian 16 ES64L-G16RevA.03
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: -1501.07482197 Eh
Zero-point correction 0.130180 Eh
Thermal correction to Energy 0.143699 Eh
Thermal correction to Enthalpy 0.144643 Eh
Thermal correction to Gibbs Free Energy 0.088136 Eh
Sum of electronic and zero-point Energies -1500.944642 Eh
Sum of electronic and thermal Energies -1500.931123 Eh
Sum of electronic and thermal Enthalpies -1500.930179 Eh
Sum of electronic and thermal Free Energies -1500.986686 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.08356854 Eh

Energy Value Units
HF -1501.0835685 Eh

Spin

S^2

S**2 before annihilation = 0.7934

JOB |

Energies

Energy Value Units
SCF Done: -1501.08356854 Eh
Zero-point correction 0.129383 Eh
Thermal correction to Energy 0.143401 Eh
Thermal correction to Enthalpy 0.144345 Eh
Thermal correction to Gibbs Free Energy 0.085432 Eh
Sum of electronic and zero-point Energies -1500.954186 Eh
Sum of electronic and thermal Energies -1500.940168 Eh
Sum of electronic and thermal Enthalpies -1500.939224 Eh
Sum of electronic and thermal Free Energies -1500.998137 Eh

Spin

S^2

S**2 before annihilation = 0.7934

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.08356854 Eh

Energy Value Units
HF -1501.0835685 Eh

Spin

S^2

S**2 before annihilation = 0.7934

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5286 -2.2537 1.0760 6.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8317 -101.5106 -106.2342 -7.0734 2.9802 -1.2257

JOB |

Energies

Energy Value Units
SCF Done: -1501.08356854 Eh

Energy Value Units
HF -1501.0835685 Eh

Spin

S^2

S**2 before annihilation = 0.7934

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5286 -2.2537 1.0760 6.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8317 -101.5106 -106.2342 -7.0734 2.9802 -1.2257

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