GENERAL INFO

Title: Fluxametamide_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348513
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H16Cl2F3N3O3
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: -2382.03782927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 0.5419 1.0049 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7029 -202.7418 -196.1097 22.2807 -5.3103 6.5948

JOB |

Energies

Energy Value Units
SCF Done: -2382.03782927 Eh
Zero-point correction 0.334466 Eh
Thermal correction to Energy 0.363567 Eh
Thermal correction to Enthalpy 0.364511 Eh
Thermal correction to Gibbs Free Energy 0.269031 Eh
Sum of electronic and zero-point Energies -2381.703363 Eh
Sum of electronic and thermal Energies -2381.674262 Eh
Sum of electronic and thermal Enthalpies -2381.673318 Eh
Sum of electronic and thermal Free Energies -2381.768798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 0.5419 1.0049 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7029 -202.7418 -196.1097 22.2807 -5.3103 6.5948

JOB |

Energies

Energy Value Units
SCF Done: -2382.03782927 Eh

Energy Value Units
HF -2382.0378293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 0.5419 1.0049 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7029 -202.7418 -196.1097 22.2807 -5.3103 6.5948

JOB |

Energies

Energy Value Units
SCF Done: -2382.03782927 Eh

Energy Value Units
HF -2382.0378293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 0.5419 1.0049 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7029 -202.7418 -196.1097 22.2807 -5.3103 6.5948

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.14914303 Eh

Energy Value Units
HF -2382.149143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2189 0.4804 1.0231 1.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3493 -201.8006 -195.1803 20.8141 -4.7812 6.1699

Report data Creative Commons License
This HTML file Creative Commons License