GENERAL INFO

Title: Flucythrinate_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453037
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: -1560.43380635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9604 0.2494 -2.6824 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1231 -199.2036 -195.4986 -25.7063 9.0801 12.2100

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Energies

Energy Value Units
SCF Done: -1560.43380635 Eh
Zero-point correction 0.436770 Eh
Thermal correction to Energy 0.466512 Eh
Thermal correction to Enthalpy 0.467456 Eh
Thermal correction to Gibbs Free Energy 0.373193 Eh
Sum of electronic and zero-point Energies -1559.997036 Eh
Sum of electronic and thermal Energies -1559.967294 Eh
Sum of electronic and thermal Enthalpies -1559.966350 Eh
Sum of electronic and thermal Free Energies -1560.060614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9604 0.2494 -2.6824 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1231 -199.2036 -195.4986 -25.7063 9.0801 12.2100

JOB |

Energies

Energy Value Units
SCF Done: -1560.43380635 Eh

Energy Value Units
HF -1560.4338064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9604 0.2494 -2.6824 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1230 -199.2036 -195.4986 -25.7063 9.0801 12.2100

JOB |

Energies

Energy Value Units
SCF Done: -1560.43380635 Eh

Energy Value Units
HF -1560.4338064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9604 0.2494 -2.6824 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1231 -199.2036 -195.4986 -25.7063 9.0801 12.2100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.54209374 Eh

Energy Value Units
HF -1560.5420937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 0.3963 -2.6046 2.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5989 -198.4303 -195.0290 -25.1556 8.9661 11.9668

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