GENERAL INFO

Title: Phenothrin_RS_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452848
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: -1118.12609142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 -2.3120 -1.0379 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7579 -145.6081 -150.5938 14.7981 5.3940 -4.0033

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Energies

Energy Value Units
SCF Done: -1118.12609142 Eh
Zero-point correction 0.433240 Eh
Thermal correction to Energy 0.458779 Eh
Thermal correction to Enthalpy 0.459723 Eh
Thermal correction to Gibbs Free Energy 0.375668 Eh
Sum of electronic and zero-point Energies -1117.692852 Eh
Sum of electronic and thermal Energies -1117.667312 Eh
Sum of electronic and thermal Enthalpies -1117.666368 Eh
Sum of electronic and thermal Free Energies -1117.750423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 -2.3120 -1.0379 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7579 -145.6081 -150.5938 14.7981 5.3940 -4.0033

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Energies

Energy Value Units
SCF Done: -1118.12609142 Eh

Energy Value Units
HF -1118.1260914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 -2.3120 -1.0379 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7579 -145.6081 -150.5938 14.7981 5.3940 -4.0033

JOB |

Energies

Energy Value Units
SCF Done: -1118.12609142 Eh

Energy Value Units
HF -1118.1260914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 -2.3120 -1.0379 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7579 -145.6081 -150.5938 14.7981 5.3940 -4.0033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1118.20284643 Eh

Energy Value Units
HF -1118.2028464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2823 -2.3295 -1.0094 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0574 -146.1013 -150.4391 14.8213 5.4223 -3.9455

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