GENERAL INFO

Title: Rotenone_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346389
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: -1341.42473349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 -4.5927 2.7430 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2340 -164.8455 -158.3397 -0.7613 1.7781 -3.3591

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Energies

Energy Value Units
SCF Done: -1341.42473349 Eh
Zero-point correction 0.406969 Eh
Thermal correction to Energy 0.432137 Eh
Thermal correction to Enthalpy 0.433082 Eh
Thermal correction to Gibbs Free Energy 0.350421 Eh
Sum of electronic and zero-point Energies -1341.017765 Eh
Sum of electronic and thermal Energies -1340.992596 Eh
Sum of electronic and thermal Enthalpies -1340.991652 Eh
Sum of electronic and thermal Free Energies -1341.074312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 -4.5927 2.7430 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2340 -164.8455 -158.3397 -0.7613 1.7781 -3.3591

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473349 Eh

Energy Value Units
HF -1341.4247335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 -4.5927 2.7430 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2340 -164.8455 -158.3397 -0.7613 1.7781 -3.3591

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473349 Eh

Energy Value Units
HF -1341.4247335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7918 -4.5927 2.7430 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2340 -164.8455 -158.3397 -0.7613 1.7781 -3.3591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1341.51744799 Eh

Energy Value Units
HF -1341.517448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7008 -4.6891 2.5245 6.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7170 -165.2474 -157.8486 -0.4554 2.0253 -3.5932

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