GENERAL INFO

Title: Flucythrinate_CONF145_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453034
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H23F2NO4
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: -1560.43396620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 0.2138 -3.1962 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2738 -196.2406 -196.8473 -25.0998 -5.9544 -12.5966

JOB |

Energies

Energy Value Units
SCF Done: -1560.43396620 Eh
Zero-point correction 0.436849 Eh
Thermal correction to Energy 0.466614 Eh
Thermal correction to Enthalpy 0.467558 Eh
Thermal correction to Gibbs Free Energy 0.372935 Eh
Sum of electronic and zero-point Energies -1559.997117 Eh
Sum of electronic and thermal Energies -1559.967352 Eh
Sum of electronic and thermal Enthalpies -1559.966408 Eh
Sum of electronic and thermal Free Energies -1560.061031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 0.2138 -3.1962 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2738 -196.2405 -196.8473 -25.0998 -5.9544 -12.5966

JOB |

Energies

Energy Value Units
SCF Done: -1560.43396620 Eh

Energy Value Units
HF -1560.4339662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 0.2138 -3.1962 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2738 -196.2406 -196.8473 -25.0998 -5.9544 -12.5966

JOB |

Energies

Energy Value Units
SCF Done: -1560.43396620 Eh

Energy Value Units
HF -1560.4339662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 0.2138 -3.1962 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2738 -196.2406 -196.8473 -25.0998 -5.9544 -12.5966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.54257618 Eh

Energy Value Units
HF -1560.5425762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0660 0.0564 -3.0603 3.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7932 -195.5988 -196.2834 -24.6034 -6.1967 -12.3996

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