GENERAL INFO

Title: Phenothrin_RS_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452845
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: -1118.12611346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1812 -2.2529 -1.3236 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3420 -145.1510 -151.2641 13.5414 7.2676 -5.0757

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Energies

Energy Value Units
SCF Done: -1118.12611346 Eh
Zero-point correction 0.433305 Eh
Thermal correction to Energy 0.458828 Eh
Thermal correction to Enthalpy 0.459773 Eh
Thermal correction to Gibbs Free Energy 0.375841 Eh
Sum of electronic and zero-point Energies -1117.692808 Eh
Sum of electronic and thermal Energies -1117.667285 Eh
Sum of electronic and thermal Enthalpies -1117.666341 Eh
Sum of electronic and thermal Free Energies -1117.750272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1812 -2.2529 -1.3236 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3420 -145.1510 -151.2641 13.5414 7.2676 -5.0757

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Energies

Energy Value Units
SCF Done: -1118.12611346 Eh

Energy Value Units
HF -1118.1261135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1812 -2.2529 -1.3236 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3420 -145.1510 -151.2641 13.5414 7.2676 -5.0757

JOB |

Energies

Energy Value Units
SCF Done: -1118.12611346 Eh

Energy Value Units
HF -1118.1261135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1812 -2.2529 -1.3236 2.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3420 -145.1510 -151.2641 13.5414 7.2676 -5.0757

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20288422 Eh

Energy Value Units
HF -1118.2028842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2982 -2.2619 -1.3020 2.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6234 -145.6013 -151.1218 13.6001 7.2929 -5.0224

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