GENERAL INFO

Title: flumorph_E_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399616
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22FNO4
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: -1269.32812284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4955 -0.7687 -2.5746 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1985 -153.3598 -166.9189 4.5965 4.3955 11.9061

JOB |

Energies

Energy Value Units
SCF Done: -1269.32812284 Eh
Zero-point correction 0.395870 Eh
Thermal correction to Energy 0.420426 Eh
Thermal correction to Enthalpy 0.421371 Eh
Thermal correction to Gibbs Free Energy 0.339459 Eh
Sum of electronic and zero-point Energies -1268.932253 Eh
Sum of electronic and thermal Energies -1268.907696 Eh
Sum of electronic and thermal Enthalpies -1268.906752 Eh
Sum of electronic and thermal Free Energies -1268.988664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4955 -0.7687 -2.5746 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1985 -153.3598 -166.9189 4.5965 4.3955 11.9061

JOB |

Energies

Energy Value Units
SCF Done: -1269.32812284 Eh

Energy Value Units
HF -1269.3281228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4955 -0.7687 -2.5746 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1985 -153.3598 -166.9189 4.5965 4.3955 11.9061

JOB |

Energies

Energy Value Units
SCF Done: -1269.32812284 Eh

Energy Value Units
HF -1269.3281228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4955 -0.7687 -2.5746 3.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1985 -153.3598 -166.9189 4.5965 4.3955 11.9061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.41706655 Eh

Energy Value Units
HF -1269.4170665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5150 -0.6082 -2.5911 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4427 -153.1940 -166.4591 4.3628 3.6549 11.4888

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