GENERAL INFO

Title: flumorph_Z_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399603
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: -1269.32979301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 1.5796 -2.7404 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5678 -150.3811 -159.8880 -3.2498 -4.4352 1.4993

JOB |

Energies

Energy Value Units
SCF Done: -1269.32979301 Eh
Zero-point correction 0.395997 Eh
Thermal correction to Energy 0.420493 Eh
Thermal correction to Enthalpy 0.421438 Eh
Thermal correction to Gibbs Free Energy 0.340063 Eh
Sum of electronic and zero-point Energies -1268.933796 Eh
Sum of electronic and thermal Energies -1268.909300 Eh
Sum of electronic and thermal Enthalpies -1268.908356 Eh
Sum of electronic and thermal Free Energies -1268.989730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 1.5796 -2.7405 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5678 -150.3811 -159.8880 -3.2498 -4.4352 1.4993

JOB |

Energies

Energy Value Units
SCF Done: -1269.32979301 Eh

Energy Value Units
HF -1269.329793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 1.5796 -2.7404 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5678 -150.3811 -159.8880 -3.2498 -4.4352 1.4993

JOB |

Energies

Energy Value Units
SCF Done: -1269.32979301 Eh

Energy Value Units
HF -1269.329793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 1.5796 -2.7404 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5678 -150.3811 -159.8880 -3.2498 -4.4352 1.4993

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.41867967 Eh

Energy Value Units
HF -1269.4186797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 1.6514 -2.7021 3.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5370 -150.1936 -159.7276 -3.4517 -4.0399 1.9798

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