GENERAL INFO

Title: flumorph_E_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399617
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: -1269.32897020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 0.5429 -2.3022 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9004 -154.1623 -167.0993 8.0212 -2.2083 10.4233

JOB |

Energies

Energy Value Units
SCF Done: -1269.32897020 Eh
Zero-point correction 0.396042 Eh
Thermal correction to Energy 0.420501 Eh
Thermal correction to Enthalpy 0.421446 Eh
Thermal correction to Gibbs Free Energy 0.340429 Eh
Sum of electronic and zero-point Energies -1268.932928 Eh
Sum of electronic and thermal Energies -1268.908469 Eh
Sum of electronic and thermal Enthalpies -1268.907525 Eh
Sum of electronic and thermal Free Energies -1268.988541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 0.5429 -2.3022 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9004 -154.1623 -167.0993 8.0212 -2.2083 10.4233

JOB |

Energies

Energy Value Units
SCF Done: -1269.32897020 Eh

Energy Value Units
HF -1269.3289702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 0.5429 -2.3022 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9004 -154.1623 -167.0993 8.0212 -2.2083 10.4233

JOB |

Energies

Energy Value Units
SCF Done: -1269.32897020 Eh

Energy Value Units
HF -1269.3289702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 0.5429 -2.3022 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9004 -154.1623 -167.0993 8.0212 -2.2083 10.4233

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.41798703 Eh

Energy Value Units
HF -1269.417987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8132 0.5572 -2.3591 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1383 -153.9858 -166.5433 7.1031 -1.8791 10.1818

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