GENERAL INFO

Title: Rotenone_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346390
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: -1341.42949960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4285 -4.2433 2.4541 5.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3534 -165.5597 -158.6607 -0.5807 2.2015 -2.8820

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Energies

Energy Value Units
SCF Done: -1341.42949960 Eh
Zero-point correction 0.407466 Eh
Thermal correction to Energy 0.432559 Eh
Thermal correction to Enthalpy 0.433503 Eh
Thermal correction to Gibbs Free Energy 0.351351 Eh
Sum of electronic and zero-point Energies -1341.022034 Eh
Sum of electronic and thermal Energies -1340.996940 Eh
Sum of electronic and thermal Enthalpies -1340.995996 Eh
Sum of electronic and thermal Free Energies -1341.078149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4285 -4.2433 2.4541 5.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3534 -165.5597 -158.6607 -0.5806 2.2015 -2.8820

JOB |

Energies

Energy Value Units
SCF Done: -1341.42949960 Eh

Energy Value Units
HF -1341.4294996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4285 -4.2433 2.4541 5.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3534 -165.5598 -158.6607 -0.5806 2.2015 -2.8820

JOB |

Energies

Energy Value Units
SCF Done: -1341.42949960 Eh

Energy Value Units
HF -1341.4294996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4285 -4.2433 2.4541 5.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3534 -165.5598 -158.6607 -0.5806 2.2015 -2.8820

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1341.52310511 Eh

Energy Value Units
HF -1341.5231051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3423 -4.3253 2.2555 5.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9178 -165.9710 -158.1790 -0.2805 2.4152 -3.0600

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