GENERAL INFO

Title: Afidopyropen_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351857
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2013.44332303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 3.7120 6.5081 7.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9860 -247.9632 -281.8387 -57.8006 -39.9049 -3.6775

JOB |

Energies

Energy Value Units
SCF Done: -2013.44332303 Eh
Zero-point correction 0.679321 Eh
Thermal correction to Energy 0.718819 Eh
Thermal correction to Enthalpy 0.719763 Eh
Thermal correction to Gibbs Free Energy 0.606029 Eh
Sum of electronic and zero-point Energies -2012.764002 Eh
Sum of electronic and thermal Energies -2012.724504 Eh
Sum of electronic and thermal Enthalpies -2012.723560 Eh
Sum of electronic and thermal Free Energies -2012.837294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 3.7120 6.5081 7.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9860 -247.9632 -281.8387 -57.8006 -39.9049 -3.6775

JOB |

Energies

Energy Value Units
SCF Done: -2013.44332303 Eh

Energy Value Units
HF -2013.443323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 3.7120 6.5081 7.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9860 -247.9632 -281.8387 -57.8006 -39.9049 -3.6775

JOB |

Energies

Energy Value Units
SCF Done: -2013.44332303 Eh

Energy Value Units
HF -2013.443323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 3.7120 6.5081 7.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9860 -247.9632 -281.8387 -57.8006 -39.9049 -3.6775

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57397959 Eh

Energy Value Units
HF -2013.5739796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4207 3.6174 6.5404 7.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0901 -247.3987 -280.6613 -57.2965 -39.0538 -3.7818

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