GENERAL INFO

Title: Methoprene_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351542
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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: -970.524795486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 -0.5269 -3.5607 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3012 -138.9674 -145.3235 -5.5842 9.2177 -5.1009

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Energies

Energy Value Units
SCF Done: -970.524795486 Eh
Zero-point correction 0.498512 Eh
Thermal correction to Energy 0.525690 Eh
Thermal correction to Enthalpy 0.526634 Eh
Thermal correction to Gibbs Free Energy 0.439255 Eh
Sum of electronic and zero-point Energies -970.026284 Eh
Sum of electronic and thermal Energies -969.999106 Eh
Sum of electronic and thermal Enthalpies -969.998162 Eh
Sum of electronic and thermal Free Energies -970.085540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 -0.5269 -3.5607 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3012 -138.9674 -145.3235 -5.5842 9.2177 -5.1009

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Energies

Energy Value Units
SCF Done: -970.524795485 Eh

Energy Value Units
HF -970.5247955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 -0.5269 -3.5607 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3012 -138.9674 -145.3235 -5.5842 9.2177 -5.1009

JOB |

Energies

Energy Value Units
SCF Done: -970.524795485 Eh

Energy Value Units
HF -970.5247955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 -0.5269 -3.5607 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3012 -138.9674 -145.3235 -5.5842 9.2177 -5.1009

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -970.586320068 Eh

Energy Value Units
HF -970.5863201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6934 -0.5614 -3.4833 4.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5774 -138.7507 -144.9519 -5.3111 9.3960 -4.7971

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