GENERAL INFO

Title: Rotenone_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346392
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: -1341.42949962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4278 -4.2432 2.4548 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3507 -165.5602 -158.6619 -0.5816 2.2006 -2.8818

JOB |

Energies

Energy Value Units
SCF Done: -1341.42949962 Eh
Zero-point correction 0.407466 Eh
Thermal correction to Energy 0.432560 Eh
Thermal correction to Enthalpy 0.433504 Eh
Thermal correction to Gibbs Free Energy 0.351351 Eh
Sum of electronic and zero-point Energies -1341.022033 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
3.4278 -4.2432 2.4548 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3507 -165.5602 -158.6619 -0.5816 2.2006 -2.8818

JOB |

Energies

Energy Value Units
SCF Done: -1341.42949962 Eh

Energy Value Units
HF -1341.4294996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4278 -4.2432 2.4548 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3507 -165.5602 -158.6619 -0.5816 2.2006 -2.8818

JOB |

Energies

Energy Value Units
SCF Done: -1341.42949962 Eh

Energy Value Units
HF -1341.4294996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4278 -4.2432 2.4548 5.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3507 -165.5602 -158.6619 -0.5816 2.2006 -2.8818

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1341.52310564 Eh

Energy Value Units
HF -1341.5231056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3417 -4.3252 2.2562 5.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9154 -165.9715 -158.1800 -0.2812 2.4143 -3.0598

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