GENERAL INFO

Title: Afidopyropen_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351861
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: -2013.44672074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 -0.0671 3.4250 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7893 -257.8992 -279.0620 -14.5358 5.0944 -5.0472

JOB |

Energies

Energy Value Units
SCF Done: -2013.44672074 Eh
Zero-point correction 0.680014 Eh
Thermal correction to Energy 0.719256 Eh
Thermal correction to Enthalpy 0.720201 Eh
Thermal correction to Gibbs Free Energy 0.607172 Eh
Sum of electronic and zero-point Energies -2012.766706 Eh
Sum of electronic and thermal Energies -2012.727464 Eh
Sum of electronic and thermal Enthalpies -2012.726520 Eh
Sum of electronic and thermal Free Energies -2012.839548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 -0.0671 3.4250 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7893 -257.8992 -279.0620 -14.5358 5.0944 -5.0472

JOB |

Energies

Energy Value Units
SCF Done: -2013.44672074 Eh

Energy Value Units
HF -2013.4467207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 -0.0671 3.4250 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7893 -257.8992 -279.0620 -14.5358 5.0944 -5.0472

JOB |

Energies

Energy Value Units
SCF Done: -2013.44672074 Eh

Energy Value Units
HF -2013.4467207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7336 -0.0671 3.4250 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7893 -257.8992 -279.0620 -14.5358 5.0944 -5.0472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57828948 Eh

Energy Value Units
HF -2013.5782895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7460 -0.0509 3.5463 3.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6837 -256.9254 -277.9454 -14.7577 5.0819 -5.0976

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