GENERAL INFO

Title: Spiromesifen_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347159
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
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

JOB |

Energies

Energy Value Units
SCF Done: -1195.87263305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9522 6.7766 2.7850 9.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4894 -177.8501 -160.5116 -15.3409 0.6774 1.4174

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Energies

Energy Value Units
SCF Done: -1195.87263305 Eh
Zero-point correction 0.483230 Eh
Thermal correction to Energy 0.511211 Eh
Thermal correction to Enthalpy 0.512155 Eh
Thermal correction to Gibbs Free Energy 0.423099 Eh
Sum of electronic and zero-point Energies -1195.389403 Eh
Sum of electronic and thermal Energies -1195.361422 Eh
Sum of electronic and thermal Enthalpies -1195.360478 Eh
Sum of electronic and thermal Free Energies -1195.449534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9522 6.7766 2.7850 9.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4894 -177.8501 -160.5116 -15.3409 0.6774 1.4174

JOB |

Energies

Energy Value Units
SCF Done: -1195.87263305 Eh

Energy Value Units
HF -1195.8726331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9522 6.7766 2.7850 9.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4894 -177.8501 -160.5116 -15.3409 0.6774 1.4174

JOB |

Energies

Energy Value Units
SCF Done: -1195.87263305 Eh

Energy Value Units
HF -1195.8726331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9522 6.7766 2.7850 9.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4894 -177.8501 -160.5116 -15.3409 0.6774 1.4174

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.95167580 Eh

Energy Value Units
HF -1195.9516758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9731 6.6563 2.8166 9.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5716 -177.1953 -160.4322 -15.0918 0.6322 1.3723

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