GENERAL INFO

Title: flumorph_E_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399613
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1269.35920849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.1606 -3.6086 4.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5892 -153.3265 -168.6089 10.9701 -0.9046 14.6356

JOB |

Energies

Energy Value Units
SCF Done: -1269.35920849 Eh
Zero-point correction 0.395776 Eh
Thermal correction to Energy 0.420216 Eh
Thermal correction to Enthalpy 0.421160 Eh
Thermal correction to Gibbs Free Energy 0.340265 Eh
Sum of electronic and zero-point Energies -1268.963432 Eh
Sum of electronic and thermal Energies -1268.938993 Eh
Sum of electronic and thermal Enthalpies -1268.938048 Eh
Sum of electronic and thermal Free Energies -1269.018943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.1606 -3.6086 4.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5892 -153.3265 -168.6089 10.9701 -0.9046 14.6356

JOB |

Energies

Energy Value Units
SCF Done: -1269.35920849 Eh

Energy Value Units
HF -1269.3592085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.1606 -3.6086 4.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5892 -153.3265 -168.6089 10.9701 -0.9046 14.6356

JOB |

Energies

Energy Value Units
SCF Done: -1269.35920849 Eh

Energy Value Units
HF -1269.3592085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.1606 -3.6086 4.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5892 -153.3265 -168.6089 10.9701 -0.9046 14.6356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.44532463 Eh

Energy Value Units
HF -1269.4453246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7657 1.1667 -3.6929 4.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1949 -153.1200 -168.1050 9.9712 -0.6299 14.4401

Report data Creative Commons License
This HTML file Creative Commons License