GENERAL INFO

Title: Methoxyfenozide_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344596
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O3
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: -1190.80104740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0927 -3.3679 6.4041 10.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9382 -147.7419 -163.5684 11.8971 -2.3203 -8.2301

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Energies

Energy Value Units
SCF Done: -1190.80104740 Eh
Zero-point correction 0.460286 Eh
Thermal correction to Energy 0.488636 Eh
Thermal correction to Enthalpy 0.489580 Eh
Thermal correction to Gibbs Free Energy 0.399601 Eh
Sum of electronic and zero-point Energies -1190.340761 Eh
Sum of electronic and thermal Energies -1190.312411 Eh
Sum of electronic and thermal Enthalpies -1190.311467 Eh
Sum of electronic and thermal Free Energies -1190.401446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0927 -3.3679 6.4041 10.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9382 -147.7419 -163.5684 11.8971 -2.3203 -8.2301

JOB |

Energies

Energy Value Units
SCF Done: -1190.80104740 Eh

Energy Value Units
HF -1190.8010474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0927 -3.3679 6.4041 10.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9382 -147.7419 -163.5684 11.8971 -2.3203 -8.2301

JOB |

Energies

Energy Value Units
SCF Done: -1190.80104740 Eh

Energy Value Units
HF -1190.8010474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0927 -3.3679 6.4041 10.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9382 -147.7419 -163.5684 11.8971 -2.3203 -8.2301

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1190.88047633 Eh

Energy Value Units
HF -1190.8804763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0034 -3.2409 6.2997 9.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1633 -147.9139 -163.3387 11.9399 -2.6592 -7.9712

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