GENERAL INFO

Title: Phenothrin_RR_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452832
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: -1118.12777038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2663 -1.2644 -1.1124 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6931 -148.1751 -156.9604 -11.5249 2.4035 2.2066

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Energies

Energy Value Units
SCF Done: -1118.12777038 Eh
Zero-point correction 0.433743 Eh
Thermal correction to Energy 0.459039 Eh
Thermal correction to Enthalpy 0.459983 Eh
Thermal correction to Gibbs Free Energy 0.377313 Eh
Sum of electronic and zero-point Energies -1117.694027 Eh
Sum of electronic and thermal Energies -1117.668731 Eh
Sum of electronic and thermal Enthalpies -1117.667787 Eh
Sum of electronic and thermal Free Energies -1117.750458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2663 -1.2644 -1.1124 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6931 -148.1751 -156.9604 -11.5249 2.4035 2.2066

JOB |

Energies

Energy Value Units
SCF Done: -1118.12777038 Eh

Energy Value Units
HF -1118.1277704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2663 -1.2644 -1.1124 2.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6931 -148.1751 -156.9604 -11.5249 2.4035 2.2066

JOB |

Energies

Energy Value Units
SCF Done: -1118.12777038 Eh

Energy Value Units
HF -1118.1277704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2663 -1.2644 -1.1124 2.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6931 -148.1751 -156.9604 -11.5249 2.4035 2.2066

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20463409 Eh

Energy Value Units
HF -1118.2046341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1821 -1.1954 -1.2092 2.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7779 -148.1398 -156.6585 -10.7945 2.0955 2.4274

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