GENERAL INFO

Title: Rotenone_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346386
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7904 -4.5915 2.7454 6.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2315 -164.8463 -158.3401 -0.7611 1.7754 -3.3573

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Energies

Energy Value Units
SCF Done: -1341.42473366 Eh
Zero-point correction 0.406970 Eh
Thermal correction to Energy 0.432138 Eh
Thermal correction to Enthalpy 0.433083 Eh
Thermal correction to Gibbs Free Energy 0.350420 Eh
Sum of electronic and zero-point Energies -1341.017764 Eh
Sum of electronic and thermal Energies -1340.992595 Eh
Sum of electronic and thermal Enthalpies -1340.991651 Eh
Sum of electronic and thermal Free Energies -1341.074313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7904 -4.5915 2.7454 6.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2315 -164.8463 -158.3401 -0.7611 1.7754 -3.3573

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473366 Eh

Energy Value Units
HF -1341.4247337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7904 -4.5915 2.7454 6.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2315 -164.8463 -158.3401 -0.7611 1.7754 -3.3573

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473366 Eh

Energy Value Units
HF -1341.4247337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7904 -4.5915 2.7454 6.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2315 -164.8463 -158.3401 -0.7611 1.7754 -3.3573

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1341.51744843 Eh

Energy Value Units
HF -1341.5174484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6995 -4.6880 2.5270 6.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7149 -165.2484 -157.8487 -0.4549 2.0227 -3.5912

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