GENERAL INFO

Title: Milbemectin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348982
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: -1734.95309648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7159 2.5796 -2.9000 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3481 -213.8759 -234.2698 10.5826 -10.8967 4.8557

JOB |

Energies

Energy Value Units
SCF Done: -1734.95309648 Eh
Zero-point correction 0.707604 Eh
Thermal correction to Energy 0.744991 Eh
Thermal correction to Enthalpy 0.745935 Eh
Thermal correction to Gibbs Free Energy 0.639547 Eh
Sum of electronic and zero-point Energies -1734.245492 Eh
Sum of electronic and thermal Energies -1734.208106 Eh
Sum of electronic and thermal Enthalpies -1734.207161 Eh
Sum of electronic and thermal Free Energies -1734.313550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7159 2.5796 -2.9000 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3481 -213.8759 -234.2698 10.5826 -10.8967 4.8557

JOB |

Energies

Energy Value Units
SCF Done: -1734.95309648 Eh

Energy Value Units
HF -1734.9530965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7159 2.5796 -2.9000 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3481 -213.8759 -234.2698 10.5826 -10.8967 4.8557

JOB |

Energies

Energy Value Units
SCF Done: -1734.95309648 Eh

Energy Value Units
HF -1734.9530965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7159 2.5796 -2.9000 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3481 -213.8759 -234.2698 10.5826 -10.8967 4.8557

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1735.06187377 Eh

Energy Value Units
HF -1735.0618738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4952 2.5276 -2.9297 6.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4893 -214.1594 -233.6826 10.2381 -10.6514 4.6962

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