GENERAL INFO

Title: Fluxametamide_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348509
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: -2382.03777766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 1.8521 1.8461 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0776 -197.1526 -197.2625 -13.8583 12.7166 -3.1329

JOB |

Energies

Energy Value Units
SCF Done: -2382.03777766 Eh
Zero-point correction 0.334484 Eh
Thermal correction to Energy 0.363575 Eh
Thermal correction to Enthalpy 0.364520 Eh
Thermal correction to Gibbs Free Energy 0.269192 Eh
Sum of electronic and zero-point Energies -2381.703294 Eh
Sum of electronic and thermal Energies -2381.674202 Eh
Sum of electronic and thermal Enthalpies -2381.673258 Eh
Sum of electronic and thermal Free Energies -2381.768585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 1.8521 1.8461 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0776 -197.1526 -197.2625 -13.8583 12.7166 -3.1329

JOB |

Energies

Energy Value Units
SCF Done: -2382.03777766 Eh

Energy Value Units
HF -2382.0377777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 1.8521 1.8461 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0776 -197.1526 -197.2625 -13.8583 12.7166 -3.1329

JOB |

Energies

Energy Value Units
SCF Done: -2382.03777766 Eh

Energy Value Units
HF -2382.0377777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 1.8521 1.8461 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0776 -197.1526 -197.2625 -13.8583 12.7166 -3.1329

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2382.14910420 Eh

Energy Value Units
HF -2382.1491042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8588 1.6922 1.7319 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0639 -196.4709 -196.4314 -13.3288 11.8795 -2.7770

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