GENERAL INFO

Title: Acequinocyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345461
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: -1235.18997052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 1.0994 -0.8498 1.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3728 -171.5494 -170.9863 -18.1097 -13.5660 5.6506

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Energies

Energy Value Units
SCF Done: -1235.18997052 Eh
Zero-point correction 0.514434 Eh
Thermal correction to Energy 0.543273 Eh
Thermal correction to Enthalpy 0.544217 Eh
Thermal correction to Gibbs Free Energy 0.453853 Eh
Sum of electronic and zero-point Energies -1234.675536 Eh
Sum of electronic and thermal Energies -1234.646697 Eh
Sum of electronic and thermal Enthalpies -1234.645753 Eh
Sum of electronic and thermal Free Energies -1234.736118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 1.0994 -0.8498 1.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3728 -171.5494 -170.9863 -18.1097 -13.5660 5.6506

JOB |

Energies

Energy Value Units
SCF Done: -1235.18997052 Eh

Energy Value Units
HF -1235.1899705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 1.0994 -0.8498 1.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3728 -171.5494 -170.9863 -18.1097 -13.5660 5.6506

JOB |

Energies

Energy Value Units
SCF Done: -1235.18997052 Eh

Energy Value Units
HF -1235.1899705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 1.0994 -0.8498 1.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3728 -171.5494 -170.9863 -18.1097 -13.5660 5.6506

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1235.26963423 Eh

Energy Value Units
HF -1235.2696342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2146 1.0793 -0.9216 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3301 -171.2156 -170.3645 -17.8643 -13.7077 5.4475

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