GENERAL INFO

Title: intermediate-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291945
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1501.09136181 Eh

Spin

S^2

S**2 before annihilation = 2.0453

JOB |

Energies

Energy Value Units
SCF Done: -1501.09136181 Eh

Energy Value Units
HF -1501.0913618 Eh

Spin

S^2

S**2 before annihilation = 2.0453

JOB |

Energies

Energy Value Units
SCF Done: -1501.09136181 Eh
Zero-point correction 0.128914 Eh
Thermal correction to Energy 0.143765 Eh
Thermal correction to Enthalpy 0.144709 Eh
Thermal correction to Gibbs Free Energy 0.084096 Eh
Sum of electronic and zero-point Energies -1500.962447 Eh
Sum of electronic and thermal Energies -1500.947597 Eh
Sum of electronic and thermal Enthalpies -1500.946653 Eh
Sum of electronic and thermal Free Energies -1501.007266 Eh

Spin

S^2

S**2 before annihilation = 2.0453

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.09136181 Eh

Energy Value Units
HF -1501.0913618 Eh

Spin

S^2

S**2 before annihilation = 2.0453

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9191 1.9952 2.6528 7.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1096 -109.9528 -101.1423 3.2558 5.0791 6.2952

JOB |

Energies

Energy Value Units
SCF Done: -1501.09136181 Eh

Energy Value Units
HF -1501.0913618 Eh

Spin

S^2

S**2 before annihilation = 2.0453

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9191 1.9952 2.6528 7.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1096 -109.9528 -101.1423 3.2558 5.0791 6.2952

Report data Creative Commons License
This HTML file Creative Commons License