GENERAL INFO

Title: Flucythrinate_CONF188_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453035
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: -1560.43384475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 0.3385 1.0941 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7788 -195.0800 -189.9712 -27.8946 -1.8570 -1.9991

JOB |

Energies

Energy Value Units
SCF Done: -1560.43384475 Eh
Zero-point correction 0.436906 Eh
Thermal correction to Energy 0.466563 Eh
Thermal correction to Enthalpy 0.467508 Eh
Thermal correction to Gibbs Free Energy 0.373802 Eh
Sum of electronic and zero-point Energies -1559.996939 Eh
Sum of electronic and thermal Energies -1559.967281 Eh
Sum of electronic and thermal Enthalpies -1559.966337 Eh
Sum of electronic and thermal Free Energies -1560.060042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 0.3385 1.0941 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7788 -195.0800 -189.9712 -27.8946 -1.8570 -1.9991

JOB |

Energies

Energy Value Units
SCF Done: -1560.43384475 Eh

Energy Value Units
HF -1560.4338447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 0.3385 1.0941 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7788 -195.0800 -189.9712 -27.8946 -1.8570 -1.9991

JOB |

Energies

Energy Value Units
SCF Done: -1560.43384475 Eh

Energy Value Units
HF -1560.4338447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 0.3385 1.0941 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7788 -195.0800 -189.9712 -27.8946 -1.8570 -1.9991

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1560.54216387 Eh

Energy Value Units
HF -1560.5421639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9925 0.1814 1.0408 2.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1158 -194.4300 -189.4223 -27.3699 -1.8956 -2.2062

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