GENERAL INFO

Title: Rotenone_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346385
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: -1341.42473345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 -4.5928 2.7426 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2355 -164.8447 -158.3406 -0.7606 1.7787 -3.3605

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Energies

Energy Value Units
SCF Done: -1341.42473345 Eh
Zero-point correction 0.406969 Eh
Thermal correction to Energy 0.432138 Eh
Thermal correction to Enthalpy 0.433082 Eh
Thermal correction to Gibbs Free Energy 0.350417 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 -1341.074316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 -4.5928 2.7426 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2355 -164.8447 -158.3406 -0.7606 1.7787 -3.3605

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473345 Eh

Energy Value Units
HF -1341.4247334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 -4.5928 2.7426 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2355 -164.8447 -158.3406 -0.7606 1.7787 -3.3605

JOB |

Energies

Energy Value Units
SCF Done: -1341.42473345 Eh

Energy Value Units
HF -1341.4247334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 -4.5928 2.7426 6.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2355 -164.8447 -158.3406 -0.7606 1.7787 -3.3605

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1341.51744848 Eh

Energy Value Units
HF -1341.5174485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7009 -4.6892 2.5242 6.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7185 -165.2466 -157.8496 -0.4547 2.0258 -3.5946

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