GENERAL INFO

Title: Phenothrin_RS_CONF248_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452844
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: -1118.12578192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 -2.1607 -1.1949 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8288 -139.8025 -153.9990 11.0658 1.7647 -1.9255

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Energies

Energy Value Units
SCF Done: -1118.12578192 Eh
Zero-point correction 0.433663 Eh
Thermal correction to Energy 0.458937 Eh
Thermal correction to Enthalpy 0.459881 Eh
Thermal correction to Gibbs Free Energy 0.377817 Eh
Sum of electronic and zero-point Energies -1117.692119 Eh
Sum of electronic and thermal Energies -1117.666845 Eh
Sum of electronic and thermal Enthalpies -1117.665900 Eh
Sum of electronic and thermal Free Energies -1117.747965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 -2.1607 -1.1949 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8288 -139.8025 -153.9990 11.0658 1.7647 -1.9255

JOB |

Energies

Energy Value Units
SCF Done: -1118.12578192 Eh

Energy Value Units
HF -1118.1257819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 -2.1607 -1.1949 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8288 -139.8025 -153.9990 11.0658 1.7647 -1.9255

JOB |

Energies

Energy Value Units
SCF Done: -1118.12578192 Eh

Energy Value Units
HF -1118.1257819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 -2.1607 -1.1949 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8288 -139.8025 -153.9990 11.0658 1.7647 -1.9255

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20255439 Eh

Energy Value Units
HF -1118.2025544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3678 -2.1738 -1.1047 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3615 -140.3199 -153.7304 11.3100 1.8591 -1.8882

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