GENERAL INFO

Title: Cycloprothrin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H21Cl2NO4
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: -2279.89957409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0692 -0.8596 -2.0746 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8707 -191.2245 -214.8613 -17.0659 13.0685 -7.3756

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Energies

Energy Value Units
SCF Done: -2279.89957409 Eh
Zero-point correction 0.409139 Eh
Thermal correction to Energy 0.439065 Eh
Thermal correction to Enthalpy 0.440009 Eh
Thermal correction to Gibbs Free Energy 0.344814 Eh
Sum of electronic and zero-point Energies -2279.490436 Eh
Sum of electronic and thermal Energies -2279.460509 Eh
Sum of electronic and thermal Enthalpies -2279.459565 Eh
Sum of electronic and thermal Free Energies -2279.554760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0692 -0.8596 -2.0746 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8707 -191.2245 -214.8613 -17.0659 13.0685 -7.3756

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Energies

Energy Value Units
SCF Done: -2279.89957409 Eh

Energy Value Units
HF -2279.8995741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0692 -0.8596 -2.0746 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8707 -191.2245 -214.8614 -17.0659 13.0685 -7.3756

JOB |

Energies

Energy Value Units
SCF Done: -2279.89957409 Eh

Energy Value Units
HF -2279.8995741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0692 -0.8596 -2.0746 3.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8707 -191.2245 -214.8614 -17.0659 13.0685 -7.3756

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2280.00416841 Eh

Energy Value Units
HF -2280.0041684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0971 -0.9529 -2.2169 3.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0390 -190.9720 -214.5634 -16.3098 12.4544 -7.4585

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