GENERAL INFO

Title: Acequinocyl_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345462
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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: -1235.18928607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 -0.1545 1.3007 1.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9218 -180.0267 -177.8517 -7.6819 10.3319 -6.7472

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Energies

Energy Value Units
SCF Done: -1235.18928607 Eh
Zero-point correction 0.514664 Eh
Thermal correction to Energy 0.543382 Eh
Thermal correction to Enthalpy 0.544326 Eh
Thermal correction to Gibbs Free Energy 0.454125 Eh
Sum of electronic and zero-point Energies -1234.674623 Eh
Sum of electronic and thermal Energies -1234.645904 Eh
Sum of electronic and thermal Enthalpies -1234.644960 Eh
Sum of electronic and thermal Free Energies -1234.735161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 -0.1545 1.3007 1.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9218 -180.0267 -177.8517 -7.6819 10.3320 -6.7472

JOB |

Energies

Energy Value Units
SCF Done: -1235.18928607 Eh

Energy Value Units
HF -1235.1892861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 -0.1545 1.3007 1.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9218 -180.0267 -177.8517 -7.6819 10.3320 -6.7472

JOB |

Energies

Energy Value Units
SCF Done: -1235.18928607 Eh

Energy Value Units
HF -1235.1892861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 -0.1545 1.3007 1.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9218 -180.0267 -177.8517 -7.6819 10.3320 -6.7472

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1235.26900738 Eh

Energy Value Units
HF -1235.2690074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3445 -0.1602 1.3364 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6727 -179.7511 -177.3657 -7.4922 9.9481 -6.7632

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