GENERAL INFO

Title: Phenothrin_RR_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452830
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H26O3
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: -1118.12777037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 -1.2634 -1.1125 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6920 -148.1869 -156.9559 -11.5262 2.4060 2.2099

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Energies

Energy Value Units
SCF Done: -1118.12777037 Eh
Zero-point correction 0.433749 Eh
Thermal correction to Energy 0.459042 Eh
Thermal correction to Enthalpy 0.459987 Eh
Thermal correction to Gibbs Free Energy 0.377330 Eh
Sum of electronic and zero-point Energies -1117.694021 Eh
Sum of electronic and thermal Energies -1117.668728 Eh
Sum of electronic and thermal Enthalpies -1117.667784 Eh
Sum of electronic and thermal Free Energies -1117.750440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 -1.2634 -1.1125 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6920 -148.1869 -156.9559 -11.5262 2.4060 2.2100

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Energies

Energy Value Units
SCF Done: -1118.12777037 Eh

Energy Value Units
HF -1118.1277704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 -1.2634 -1.1125 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6920 -148.1869 -156.9559 -11.5262 2.4060 2.2100

JOB |

Energies

Energy Value Units
SCF Done: -1118.12777037 Eh

Energy Value Units
HF -1118.1277704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2671 -1.2634 -1.1125 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6920 -148.1869 -156.9559 -11.5262 2.4060 2.2100

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20463447 Eh

Energy Value Units
HF -1118.2046345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1828 -1.1944 -1.2093 2.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7769 -148.1511 -156.6542 -10.7959 2.0980 2.4306

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