GENERAL INFO

Title: Afidopyropen_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351855
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: -2013.44321615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 1.6556 8.3433 8.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7003 -250.5221 -281.5913 -27.8507 -53.9794 6.4032

JOB |

Energies

Energy Value Units
SCF Done: -2013.44321615 Eh
Zero-point correction 0.679443 Eh
Thermal correction to Energy 0.718841 Eh
Thermal correction to Enthalpy 0.719785 Eh
Thermal correction to Gibbs Free Energy 0.605720 Eh
Sum of electronic and zero-point Energies -2012.763774 Eh
Sum of electronic and thermal Energies -2012.724375 Eh
Sum of electronic and thermal Enthalpies -2012.723431 Eh
Sum of electronic and thermal Free Energies -2012.837496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 1.6556 8.3433 8.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7003 -250.5221 -281.5913 -27.8507 -53.9794 6.4032

JOB |

Energies

Energy Value Units
SCF Done: -2013.44321615 Eh

Energy Value Units
HF -2013.4432162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 1.6556 8.3433 8.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7003 -250.5221 -281.5913 -27.8507 -53.9794 6.4032

JOB |

Energies

Energy Value Units
SCF Done: -2013.44321615 Eh

Energy Value Units
HF -2013.4432162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 1.6556 8.3433 8.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7004 -250.5221 -281.5913 -27.8507 -53.9794 6.4032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57395272 Eh

Energy Value Units
HF -2013.5739527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1699 1.5962 8.3470 8.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.1998 -249.6531 -280.4761 -27.7773 -52.9404 6.0986

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