GENERAL INFO

Title: Rotenone_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346394
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22O6
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: -1341.42861791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4303 -5.1870 1.5474 6.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8396 -161.6973 -160.4405 -4.8148 0.2794 -3.7284

JOB |

Energies

Energy Value Units
SCF Done: -1341.42861791 Eh
Zero-point correction 0.407272 Eh
Thermal correction to Energy 0.432360 Eh
Thermal correction to Enthalpy 0.433304 Eh
Thermal correction to Gibbs Free Energy 0.351312 Eh
Sum of electronic and zero-point Energies -1341.021346 Eh
Sum of electronic and thermal Energies -1340.996258 Eh
Sum of electronic and thermal Enthalpies -1340.995314 Eh
Sum of electronic and thermal Free Energies -1341.077306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4303 -5.1870 1.5474 6.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8396 -161.6973 -160.4405 -4.8148 0.2794 -3.7284

JOB |

Energies

Energy Value Units
SCF Done: -1341.42861791 Eh

Energy Value Units
HF -1341.4286179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4303 -5.1870 1.5474 6.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8396 -161.6973 -160.4405 -4.8148 0.2794 -3.7284

JOB |

Energies

Energy Value Units
SCF Done: -1341.42861791 Eh

Energy Value Units
HF -1341.4286179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4303 -5.1870 1.5474 6.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8396 -161.6973 -160.4405 -4.8148 0.2794 -3.7284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1341.52246027 Eh

Energy Value Units
HF -1341.5224603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3449 -5.2628 1.3306 6.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3420 -162.1036 -159.9168 -4.6310 0.4314 -3.9295

Report data Creative Commons License
This HTML file Creative Commons License