GENERAL INFO

Title: flumorph_E_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399618
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: -1269.32933435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6206 -0.2205 -2.5367 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5344 -156.6968 -164.4728 -4.2345 -6.0185 13.7430

JOB |

Energies

Energy Value Units
SCF Done: -1269.32933435 Eh
Zero-point correction 0.396029 Eh
Thermal correction to Energy 0.420501 Eh
Thermal correction to Enthalpy 0.421445 Eh
Thermal correction to Gibbs Free Energy 0.340323 Eh
Sum of electronic and zero-point Energies -1268.933306 Eh
Sum of electronic and thermal Energies -1268.908833 Eh
Sum of electronic and thermal Enthalpies -1268.907889 Eh
Sum of electronic and thermal Free Energies -1268.989012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6206 -0.2205 -2.5367 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5344 -156.6968 -164.4728 -4.2345 -6.0185 13.7430

JOB |

Energies

Energy Value Units
SCF Done: -1269.32933435 Eh

Energy Value Units
HF -1269.3293344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6206 -0.2205 -2.5367 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5343 -156.6968 -164.4728 -4.2345 -6.0185 13.7430

JOB |

Energies

Energy Value Units
SCF Done: -1269.32933435 Eh

Energy Value Units
HF -1269.3293344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6206 -0.2205 -2.5367 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5343 -156.6968 -164.4728 -4.2345 -6.0185 13.7430

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.41835881 Eh

Energy Value Units
HF -1269.4183588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6249 -0.0679 -2.5401 3.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8829 -156.3670 -164.0793 -3.9657 -5.2239 13.2732

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