GENERAL INFO

Title: Rotenone_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346393
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1341.42862843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4186 -5.1557 1.6299 6.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2967 -161.8682 -160.1552 -4.8737 0.2919 -3.5655

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Energies

Energy Value Units
SCF Done: -1341.42862843 Eh
Zero-point correction 0.407241 Eh
Thermal correction to Energy 0.432351 Eh
Thermal correction to Enthalpy 0.433295 Eh
Thermal correction to Gibbs Free Energy 0.350930 Eh
Sum of electronic and zero-point Energies -1341.021387 Eh
Sum of electronic and thermal Energies -1340.996278 Eh
Sum of electronic and thermal Enthalpies -1340.995333 Eh
Sum of electronic and thermal Free Energies -1341.077699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4186 -5.1557 1.6299 6.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2967 -161.8682 -160.1552 -4.8737 0.2919 -3.5655

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Energies

Energy Value Units
SCF Done: -1341.42862843 Eh

Energy Value Units
HF -1341.4286284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4186 -5.1557 1.6299 6.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2967 -161.8682 -160.1552 -4.8737 0.2919 -3.5655

JOB |

Energies

Energy Value Units
SCF Done: -1341.42862843 Eh

Energy Value Units
HF -1341.4286284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4186 -5.1557 1.6299 6.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2967 -161.8682 -160.1552 -4.8737 0.2919 -3.5655

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1341.52246413 Eh

Energy Value Units
HF -1341.5224641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3347 -5.2354 1.4154 6.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7983 -162.2840 -159.6265 -4.6716 0.4494 -3.7549

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