GENERAL INFO

Title: Afidopyropen_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351862
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: -2013.44594053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -3.3814 2.0993 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1264 -267.5632 -263.8786 -19.6006 -2.0271 -19.7723

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Energies

Energy Value Units
SCF Done: -2013.44594053 Eh
Zero-point correction 0.679850 Eh
Thermal correction to Energy 0.719169 Eh
Thermal correction to Enthalpy 0.720113 Eh
Thermal correction to Gibbs Free Energy 0.606772 Eh
Sum of electronic and zero-point Energies -2012.766090 Eh
Sum of electronic and thermal Energies -2012.726772 Eh
Sum of electronic and thermal Enthalpies -2012.725827 Eh
Sum of electronic and thermal Free Energies -2012.839168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -3.3814 2.0993 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1264 -267.5632 -263.8786 -19.6006 -2.0271 -19.7723

JOB |

Energies

Energy Value Units
SCF Done: -2013.44594054 Eh

Energy Value Units
HF -2013.4459405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -3.3814 2.0993 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1264 -267.5632 -263.8786 -19.6006 -2.0271 -19.7723

JOB |

Energies

Energy Value Units
SCF Done: -2013.44594054 Eh

Energy Value Units
HF -2013.4459405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -3.3814 2.0993 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1264 -267.5632 -263.8786 -19.6006 -2.0271 -19.7723

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2013.57762669 Eh

Energy Value Units
HF -2013.5776267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 -3.2891 2.1523 3.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.7986 -266.5018 -263.1381 -20.0275 -2.3504 -19.4500

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