GENERAL INFO

Title: Rotenone_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346388
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: -1341.42473334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7924 -4.5931 2.7415 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2376 -164.8430 -158.3413 -0.7605 1.7802 -3.3621

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Energies

Energy Value Units
SCF Done: -1341.42473334 Eh
Zero-point correction 0.406968 Eh
Thermal correction to Energy 0.432138 Eh
Thermal correction to Enthalpy 0.433082 Eh
Thermal correction to Gibbs Free Energy 0.350416 Eh
Sum of electronic and zero-point Energies -1341.017765 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 -1341.074318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7924 -4.5931 2.7415 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2376 -164.8430 -158.3413 -0.7605 1.7802 -3.3621

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473334 Eh

Energy Value Units
HF -1341.4247333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7924 -4.5931 2.7415 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2376 -164.8430 -158.3413 -0.7605 1.7802 -3.3621

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473334 Eh

Energy Value Units
HF -1341.4247333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7924 -4.5931 2.7415 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2376 -164.8430 -158.3413 -0.7605 1.7802 -3.3621

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1341.51744842 Eh

Energy Value Units
HF -1341.5174484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7013 -4.6895 2.5231 6.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7204 -165.2448 -157.8504 -0.4548 2.0273 -3.5964

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