GENERAL INFO

Title: Milbemectin_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348981
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C31H44O7
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: -1734.95044191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6813 5.5126 -0.8847 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9350 -221.9321 -234.4619 10.2895 0.9879 5.0842

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Energies

Energy Value Units
SCF Done: -1734.95044191 Eh
Zero-point correction 0.707999 Eh
Thermal correction to Energy 0.745102 Eh
Thermal correction to Enthalpy 0.746046 Eh
Thermal correction to Gibbs Free Energy 0.641192 Eh
Sum of electronic and zero-point Energies -1734.242443 Eh
Sum of electronic and thermal Energies -1734.205340 Eh
Sum of electronic and thermal Enthalpies -1734.204395 Eh
Sum of electronic and thermal Free Energies -1734.309250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6813 5.5126 -0.8847 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9350 -221.9321 -234.4619 10.2895 0.9879 5.0842

JOB |

Energies

Energy Value Units
SCF Done: -1734.95044191 Eh

Energy Value Units
HF -1734.9504419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6813 5.5126 -0.8847 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9350 -221.9321 -234.4619 10.2895 0.9879 5.0842

JOB |

Energies

Energy Value Units
SCF Done: -1734.95044191 Eh

Energy Value Units
HF -1734.9504419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6813 5.5126 -0.8847 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9350 -221.9321 -234.4619 10.2895 0.9879 5.0842

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1735.05888956 Eh

Energy Value Units
HF -1735.0588896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6096 5.4371 -0.9573 5.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7614 -221.9017 -233.8854 10.1691 0.8827 4.9967

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