GENERAL INFO

Title: Afidopyropen_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351860
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: -2013.44529922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5377 4.1355 7.9562 9.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7360 -241.4180 -272.2331 -42.1495 -28.0985 3.7070

JOB |

Energies

Energy Value Units
SCF Done: -2013.44529922 Eh
Zero-point correction 0.679600 Eh
Thermal correction to Energy 0.719023 Eh
Thermal correction to Enthalpy 0.719967 Eh
Thermal correction to Gibbs Free Energy 0.606907 Eh
Sum of electronic and zero-point Energies -2012.765699 Eh
Sum of electronic and thermal Energies -2012.726276 Eh
Sum of electronic and thermal Enthalpies -2012.725332 Eh
Sum of electronic and thermal Free Energies -2012.838392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5377 4.1355 7.9562 9.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7360 -241.4180 -272.2331 -42.1495 -28.0985 3.7070

JOB |

Energies

Energy Value Units
SCF Done: -2013.44529922 Eh

Energy Value Units
HF -2013.4452992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5377 4.1355 7.9562 9.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7360 -241.4180 -272.2331 -42.1495 -28.0985 3.7070

JOB |

Energies

Energy Value Units
SCF Done: -2013.44529922 Eh

Energy Value Units
HF -2013.4452992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5377 4.1355 7.9562 9.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.7360 -241.4180 -272.2331 -42.1495 -28.0985 3.7070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57696575 Eh

Energy Value Units
HF -2013.5769658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3777 4.0397 7.9292 9.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6438 -240.8133 -271.2995 -41.5409 -27.5867 3.4415

Report data Creative Commons License
This HTML file Creative Commons License