GENERAL INFO

Title: Methoprene_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351539
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: -970.524695764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8406 0.1171 0.6856 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4864 -138.8803 -144.2766 -14.5601 9.1546 5.9386

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Energies

Energy Value Units
SCF Done: -970.524695764 Eh
Zero-point correction 0.498718 Eh
Thermal correction to Energy 0.525889 Eh
Thermal correction to Enthalpy 0.526834 Eh
Thermal correction to Gibbs Free Energy 0.439126 Eh
Sum of electronic and zero-point Energies -970.025977 Eh
Sum of electronic and thermal Energies -969.998806 Eh
Sum of electronic and thermal Enthalpies -969.997862 Eh
Sum of electronic and thermal Free Energies -970.085570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8406 0.1171 0.6856 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4864 -138.8803 -144.2766 -14.5601 9.1546 5.9386

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Energies

Energy Value Units
SCF Done: -970.524695764 Eh

Energy Value Units
HF -970.5246958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8406 0.1171 0.6856 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4864 -138.8802 -144.2766 -14.5601 9.1546 5.9386

JOB |

Energies

Energy Value Units
SCF Done: -970.524695764 Eh

Energy Value Units
HF -970.5246958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8406 0.1171 0.6856 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4864 -138.8802 -144.2766 -14.5601 9.1546 5.9386

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -970.586133611 Eh

Energy Value Units
HF -970.5861336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8582 0.1511 0.5239 2.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7591 -138.6579 -143.9189 -14.4350 9.2262 5.6623

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