GENERAL INFO

Title: flumorph_Z_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399604
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: -1269.33028561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 2.3498 1.8231 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9474 -163.7422 -156.9159 3.4189 -12.2226 -12.7082

JOB |

Energies

Energy Value Units
SCF Done: -1269.33028561 Eh
Zero-point correction 0.396173 Eh
Thermal correction to Energy 0.420591 Eh
Thermal correction to Enthalpy 0.421535 Eh
Thermal correction to Gibbs Free Energy 0.340774 Eh
Sum of electronic and zero-point Energies -1268.934113 Eh
Sum of electronic and thermal Energies -1268.909695 Eh
Sum of electronic and thermal Enthalpies -1268.908750 Eh
Sum of electronic and thermal Free Energies -1268.989512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 2.3498 1.8231 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9474 -163.7422 -156.9159 3.4189 -12.2226 -12.7082

JOB |

Energies

Energy Value Units
SCF Done: -1269.33028561 Eh

Energy Value Units
HF -1269.3302856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 2.3498 1.8231 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9474 -163.7422 -156.9159 3.4189 -12.2226 -12.7082

JOB |

Energies

Energy Value Units
SCF Done: -1269.33028561 Eh

Energy Value Units
HF -1269.3302856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 2.3498 1.8231 3.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9474 -163.7422 -156.9159 3.4189 -12.2226 -12.7082

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.41917405 Eh

Energy Value Units
HF -1269.4191741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9575 2.4612 1.8731 3.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6046 -162.8889 -156.7805 3.5665 -11.2978 -12.4231

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