GENERAL INFO

Title: Pyflubumide_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347820
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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: -1960.97020191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 6.1136 1.7248 7.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2817 -206.5615 -224.3808 -3.6814 -0.8662 -7.9296

JOB |

Energies

Energy Value Units
SCF Done: -1960.97020191 Eh
Zero-point correction 0.538101 Eh
Thermal correction to Energy 0.576516 Eh
Thermal correction to Enthalpy 0.577460 Eh
Thermal correction to Gibbs Free Energy 0.466680 Eh
Sum of electronic and zero-point Energies -1960.432101 Eh
Sum of electronic and thermal Energies -1960.393686 Eh
Sum of electronic and thermal Enthalpies -1960.392742 Eh
Sum of electronic and thermal Free Energies -1960.503522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 6.1136 1.7248 7.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2817 -206.5615 -224.3808 -3.6814 -0.8662 -7.9296

JOB |

Energies

Energy Value Units
SCF Done: -1960.97020191 Eh

Energy Value Units
HF -1960.9702019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 6.1136 1.7248 7.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2817 -206.5615 -224.3808 -3.6814 -0.8662 -7.9296

JOB |

Energies

Energy Value Units
SCF Done: -1960.97020191 Eh

Energy Value Units
HF -1960.9702019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 6.1136 1.7248 7.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2817 -206.5615 -224.3808 -3.6814 -0.8662 -7.9296

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1961.10066853 Eh

Energy Value Units
HF -1961.1006685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2950 5.9650 1.6629 7.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5222 -206.3387 -223.5534 -3.7998 -1.1906 -7.7118

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