GENERAL INFO

Title: Phenothrin_RR_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452831
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

JOB |

Energies

Energy Value Units
SCF Done: -1118.12765662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 -0.5372 -1.5920 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9377 -143.9988 -158.6023 -9.5023 0.2016 2.1092

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Energies

Energy Value Units
SCF Done: -1118.12765662 Eh
Zero-point correction 0.433741 Eh
Thermal correction to Energy 0.458936 Eh
Thermal correction to Enthalpy 0.459880 Eh
Thermal correction to Gibbs Free Energy 0.377621 Eh
Sum of electronic and zero-point Energies -1117.693916 Eh
Sum of electronic and thermal Energies -1117.668720 Eh
Sum of electronic and thermal Enthalpies -1117.667776 Eh
Sum of electronic and thermal Free Energies -1117.750035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 -0.5372 -1.5920 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9377 -143.9988 -158.6023 -9.5023 0.2016 2.1092

JOB |

Energies

Energy Value Units
SCF Done: -1118.12765662 Eh

Energy Value Units
HF -1118.1276566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 -0.5372 -1.5920 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9377 -143.9988 -158.6023 -9.5023 0.2016 2.1092

JOB |

Energies

Energy Value Units
SCF Done: -1118.12765662 Eh

Energy Value Units
HF -1118.1276566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 -0.5372 -1.5920 2.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9377 -143.9988 -158.6023 -9.5023 0.2016 2.1092

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20445948 Eh

Energy Value Units
HF -1118.2044595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9320 -0.4800 -1.6810 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7924 -144.3635 -158.1745 -8.8640 0.1051 2.2576

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