GENERAL INFO

Title: Cycloprothrin_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452413
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: -2279.90031475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4398 0.0615 -3.1475 5.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4051 -196.4638 -209.1585 -6.8337 18.8904 -11.4146

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Energies

Energy Value Units
SCF Done: -2279.90031475 Eh
Zero-point correction 0.409046 Eh
Thermal correction to Energy 0.439006 Eh
Thermal correction to Enthalpy 0.439950 Eh
Thermal correction to Gibbs Free Energy 0.344922 Eh
Sum of electronic and zero-point Energies -2279.491268 Eh
Sum of electronic and thermal Energies -2279.461309 Eh
Sum of electronic and thermal Enthalpies -2279.460365 Eh
Sum of electronic and thermal Free Energies -2279.555393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4398 0.0615 -3.1475 5.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4051 -196.4637 -209.1585 -6.8337 18.8904 -11.4146

JOB |

Energies

Energy Value Units
SCF Done: -2279.90031475 Eh

Energy Value Units
HF -2279.9003147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4398 0.0615 -3.1475 5.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4051 -196.4637 -209.1585 -6.8337 18.8904 -11.4146

JOB |

Energies

Energy Value Units
SCF Done: -2279.90031475 Eh

Energy Value Units
HF -2279.9003147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4398 0.0615 -3.1475 5.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4051 -196.4637 -209.1585 -6.8337 18.8904 -11.4146

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2280.00482966 Eh

Energy Value Units
HF -2280.0048297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4780 -0.0667 -3.0661 5.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5344 -196.1087 -209.0867 -6.2139 18.8918 -11.2310

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