GENERAL INFO

Title: Milbemectin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348980
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1734.94261744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8690 4.0726 -2.5941 7.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1304 -217.2443 -230.8298 11.9095 -12.6572 7.6715

JOB |

Energies

Energy Value Units
SCF Done: -1734.94261744 Eh
Zero-point correction 0.708094 Eh
Thermal correction to Energy 0.745359 Eh
Thermal correction to Enthalpy 0.746303 Eh
Thermal correction to Gibbs Free Energy 0.640629 Eh
Sum of electronic and zero-point Energies -1734.234523 Eh
Sum of electronic and thermal Energies -1734.197259 Eh
Sum of electronic and thermal Enthalpies -1734.196314 Eh
Sum of electronic and thermal Free Energies -1734.301989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8690 4.0726 -2.5941 7.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1304 -217.2443 -230.8298 11.9095 -12.6572 7.6715

JOB |

Energies

Energy Value Units
SCF Done: -1734.94261744 Eh

Energy Value Units
HF -1734.9426174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8690 4.0726 -2.5941 7.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1304 -217.2443 -230.8298 11.9095 -12.6572 7.6715

JOB |

Energies

Energy Value Units
SCF Done: -1734.94261744 Eh

Energy Value Units
HF -1734.9426174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8690 4.0726 -2.5941 7.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1304 -217.2443 -230.8298 11.9095 -12.6572 7.6715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1735.05050412 Eh

Energy Value Units
HF -1735.0505041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6289 4.0232 -2.6356 7.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1868 -217.5794 -230.3153 11.5123 -12.3582 7.4147

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