GENERAL INFO

Title: ts-89-s
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256527
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H7Cl2MoNO3
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: -1501.07237764 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1501.07237764 Eh

Energy Value Units
HF -1501.0723776 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1501.07237764 Eh
Zero-point correction 0.128485 Eh
Thermal correction to Energy 0.143135 Eh
Thermal correction to Enthalpy 0.144079 Eh
Thermal correction to Gibbs Free Energy 0.085181 Eh
Sum of electronic and zero-point Energies -1500.943892 Eh
Sum of electronic and thermal Energies -1500.929242 Eh
Sum of electronic and thermal Enthalpies -1500.928298 Eh
Sum of electronic and thermal Free Energies -1500.987197 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.07237764 Eh

Energy Value Units
HF -1501.0723776 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1296 -1.6098 -5.5631 9.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3714 -108.7430 -97.4625 0.4497 8.4321 4.5979

JOB |

Energies

Energy Value Units
SCF Done: -1501.07237764 Eh

Energy Value Units
HF -1501.0723776 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1296 -1.6098 -5.5631 9.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3714 -108.7430 -97.4625 0.4497 8.4321 4.5979

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