GENERAL INFO

Title: norflurazon_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358347
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: -1462.22507510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 5.1537 0.8948 8.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6451 -121.6875 -123.5758 -0.5240 9.2493 -5.2428

JOB |

Energies

Energy Value Units
SCF Done: -1462.22507510 Eh
Zero-point correction 0.200820 Eh
Thermal correction to Energy 0.218557 Eh
Thermal correction to Enthalpy 0.219502 Eh
Thermal correction to Gibbs Free Energy 0.152362 Eh
Sum of electronic and zero-point Energies -1462.024255 Eh
Sum of electronic and thermal Energies -1462.006518 Eh
Sum of electronic and thermal Enthalpies -1462.005573 Eh
Sum of electronic and thermal Free Energies -1462.072713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 5.1537 0.8948 8.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6451 -121.6875 -123.5758 -0.5240 9.2493 -5.2428

JOB |

Energies

Energy Value Units
SCF Done: -1462.22507510 Eh

Energy Value Units
HF -1462.2250751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 5.1537 0.8948 8.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6451 -121.6875 -123.5758 -0.5240 9.2493 -5.2428

JOB |

Energies

Energy Value Units
SCF Done: -1462.22507510 Eh

Energy Value Units
HF -1462.2250751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7970 5.1537 0.8948 8.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6451 -121.6875 -123.5758 -0.5240 9.2493 -5.2428

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1462.29964738 Eh

Energy Value Units
HF -1462.2996474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6159 4.9742 0.9001 8.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5715 -121.2762 -122.8282 -0.2456 8.9358 -5.0393

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