GENERAL INFO

Title: Phenothrin_RR_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452833
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: -1118.12777036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2672 -1.2626 -1.1129 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6976 -148.1937 -156.9489 -11.5268 2.4048 2.2136

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Energies

Energy Value Units
SCF Done: -1118.12777036 Eh
Zero-point correction 0.433747 Eh
Thermal correction to Energy 0.459042 Eh
Thermal correction to Enthalpy 0.459986 Eh
Thermal correction to Gibbs Free Energy 0.377321 Eh
Sum of electronic and zero-point Energies -1117.694023 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 -1117.750449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2672 -1.2626 -1.1129 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6976 -148.1937 -156.9489 -11.5268 2.4048 2.2136

JOB |

Energies

Energy Value Units
SCF Done: -1118.12777036 Eh

Energy Value Units
HF -1118.1277704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2672 -1.2626 -1.1129 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6976 -148.1937 -156.9489 -11.5268 2.4048 2.2136

JOB |

Energies

Energy Value Units
SCF Done: -1118.12777036 Eh

Energy Value Units
HF -1118.1277704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2672 -1.2626 -1.1129 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6976 -148.1937 -156.9489 -11.5268 2.4048 2.2136

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20463466 Eh

Energy Value Units
HF -1118.2046347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1829 -1.1935 -1.2096 2.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7822 -148.1579 -156.6473 -10.7964 2.0968 2.4342

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