GENERAL INFO

Title: Afidopyropen_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351863
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C33H39NO9
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: -2013.44645084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 1.7834 5.1600 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4135 -255.7815 -277.5367 -49.3753 -49.9482 -4.3226

JOB |

Energies

Energy Value Units
SCF Done: -2013.44645084 Eh
Zero-point correction 0.679624 Eh
Thermal correction to Energy 0.719036 Eh
Thermal correction to Enthalpy 0.719980 Eh
Thermal correction to Gibbs Free Energy 0.606198 Eh
Sum of electronic and zero-point Energies -2012.766827 Eh
Sum of electronic and thermal Energies -2012.727415 Eh
Sum of electronic and thermal Enthalpies -2012.726471 Eh
Sum of electronic and thermal Free Energies -2012.840252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 1.7834 5.1600 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4135 -255.7815 -277.5367 -49.3753 -49.9482 -4.3226

JOB |

Energies

Energy Value Units
SCF Done: -2013.44645084 Eh

Energy Value Units
HF -2013.4464508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 1.7834 5.1600 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4135 -255.7815 -277.5367 -49.3753 -49.9482 -4.3226

JOB |

Energies

Energy Value Units
SCF Done: -2013.44645085 Eh

Energy Value Units
HF -2013.4464508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 1.7834 5.1600 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4135 -255.7815 -277.5367 -49.3753 -49.9482 -4.3226

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57797505 Eh

Energy Value Units
HF -2013.5779751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4982 1.7074 5.1440 5.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6892 -255.1032 -276.3573 -49.0133 -48.9716 -4.4914

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