GENERAL INFO

Title: 9-t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304842
Program: Gaussian 16 ES64L-G16RevA.03
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: -1501.12281240 Eh

Spin

S^2

S**2 before annihilation = 2.0294

JOB |

Energies

Energy Value Units
SCF Done: -1501.12281240 Eh

Energy Value Units
HF -1501.1228124 Eh

Spin

S^2

S**2 before annihilation = 2.0294

JOB |

Energies

Energy Value Units
SCF Done: -1501.12281240 Eh
Zero-point correction 0.130931 Eh
Thermal correction to Energy 0.145170 Eh
Thermal correction to Enthalpy 0.146114 Eh
Thermal correction to Gibbs Free Energy 0.087719 Eh
Sum of electronic and zero-point Energies -1500.991881 Eh
Sum of electronic and thermal Energies -1500.977642 Eh
Sum of electronic and thermal Enthalpies -1500.976698 Eh
Sum of electronic and thermal Free Energies -1501.035093 Eh

Spin

S^2

S**2 before annihilation = 2.0294

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1501.12281240 Eh

Energy Value Units
HF -1501.1228124 Eh

Spin

S^2

S**2 before annihilation = 2.0294

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4947 0.2434 0.8566 5.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6113 -100.9100 -108.2295 3.3202 -2.9573 4.0674

JOB |

Energies

Energy Value Units
SCF Done: -1501.12281240 Eh

Energy Value Units
HF -1501.1228124 Eh

Spin

S^2

S**2 before annihilation = 2.0294

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4947 0.2434 0.8566 5.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6111 -100.9101 -108.2295 3.3202 -2.9573 4.0675

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