GENERAL INFO

Title: Phenothrin_RS_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452846
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: -1118.12609164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1715 -2.3115 -1.0390 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7602 -145.6034 -150.5943 14.7924 5.4001 -4.0085

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Energies

Energy Value Units
SCF Done: -1118.12609164 Eh
Zero-point correction 0.433237 Eh
Thermal correction to Energy 0.458778 Eh
Thermal correction to Enthalpy 0.459722 Eh
Thermal correction to Gibbs Free Energy 0.375652 Eh
Sum of electronic and zero-point Energies -1117.692855 Eh
Sum of electronic and thermal Energies -1117.667314 Eh
Sum of electronic and thermal Enthalpies -1117.666370 Eh
Sum of electronic and thermal Free Energies -1117.750440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1715 -2.3115 -1.0390 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7602 -145.6034 -150.5943 14.7924 5.4001 -4.0085

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Energies

Energy Value Units
SCF Done: -1118.12609164 Eh

Energy Value Units
HF -1118.1260916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1715 -2.3115 -1.0390 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7602 -145.6034 -150.5943 14.7924 5.4001 -4.0085

JOB |

Energies

Energy Value Units
SCF Done: -1118.12609164 Eh

Energy Value Units
HF -1118.1260916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1715 -2.3115 -1.0390 2.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7602 -145.6034 -150.5943 14.7924 5.4001 -4.0085

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20284633 Eh

Energy Value Units
HF -1118.2028463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2831 -2.3289 -1.0106 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0596 -146.0964 -150.4397 14.8159 5.4286 -3.9508

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