GENERAL INFO

Title: norflurazon_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358348
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9ClF3N3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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: -1462.22570699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0426 3.1503 -1.9638 6.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4880 -118.5408 -123.8257 -26.6850 -0.5119 4.9433

JOB |

Energies

Energy Value Units
SCF Done: -1462.22570699 Eh
Zero-point correction 0.200861 Eh
Thermal correction to Energy 0.218582 Eh
Thermal correction to Enthalpy 0.219526 Eh
Thermal correction to Gibbs Free Energy 0.152391 Eh
Sum of electronic and zero-point Energies -1462.024846 Eh
Sum of electronic and thermal Energies -1462.007125 Eh
Sum of electronic and thermal Enthalpies -1462.006181 Eh
Sum of electronic and thermal Free Energies -1462.073316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0426 3.1503 -1.9638 6.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4880 -118.5408 -123.8257 -26.6850 -0.5119 4.9433

JOB |

Energies

Energy Value Units
SCF Done: -1462.22570699 Eh

Energy Value Units
HF -1462.225707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0426 3.1503 -1.9638 6.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4880 -118.5408 -123.8257 -26.6850 -0.5119 4.9433

JOB |

Energies

Energy Value Units
SCF Done: -1462.22570699 Eh

Energy Value Units
HF -1462.225707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0426 3.1503 -1.9638 6.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4880 -118.5408 -123.8257 -26.6850 -0.5119 4.9433

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1462.30017152 Eh

Energy Value Units
HF -1462.3001715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9016 3.1312 -1.8826 6.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1715 -118.1312 -123.0759 -25.9119 -0.3537 4.7394

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