GENERAL INFO

Title: Rotenone_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346387
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: -1341.42386594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8116 -5.5298 1.8631 6.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9045 -160.9388 -159.9549 -5.0188 -0.4175 -3.9229

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Energies

Energy Value Units
SCF Done: -1341.42386594 Eh
Zero-point correction 0.406923 Eh
Thermal correction to Energy 0.432026 Eh
Thermal correction to Enthalpy 0.432970 Eh
Thermal correction to Gibbs Free Energy 0.351176 Eh
Sum of electronic and zero-point Energies -1341.016943 Eh
Sum of electronic and thermal Energies -1340.991840 Eh
Sum of electronic and thermal Enthalpies -1340.990895 Eh
Sum of electronic and thermal Free Energies -1341.072690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8116 -5.5298 1.8631 6.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9044 -160.9387 -159.9549 -5.0188 -0.4175 -3.9229

JOB |

Energies

Energy Value Units
SCF Done: -1341.42386594 Eh

Energy Value Units
HF -1341.4238659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8116 -5.5298 1.8631 6.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9044 -160.9387 -159.9549 -5.0188 -0.4175 -3.9229

JOB |

Energies

Energy Value Units
SCF Done: -1341.42386594 Eh

Energy Value Units
HF -1341.4238659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8116 -5.5298 1.8631 6.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9044 -160.9387 -159.9549 -5.0188 -0.4175 -3.9229

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1341.51681991 Eh

Energy Value Units
HF -1341.5168199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7249 -5.6243 1.6277 6.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2866 -161.3438 -159.4161 -4.8202 -0.2339 -4.1573

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