GENERAL INFO

Title: Afidopyropen_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351856
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: -2013.44290266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1355 -0.1027 4.1202 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0347 -258.1208 -281.4590 -16.5672 5.1370 -5.6578

JOB |

Energies

Energy Value Units
SCF Done: -2013.44290266 Eh
Zero-point correction 0.679284 Eh
Thermal correction to Energy 0.718753 Eh
Thermal correction to Enthalpy 0.719697 Eh
Thermal correction to Gibbs Free Energy 0.606162 Eh
Sum of electronic and zero-point Energies -2012.763618 Eh
Sum of electronic and thermal Energies -2012.724149 Eh
Sum of electronic and thermal Enthalpies -2012.723205 Eh
Sum of electronic and thermal Free Energies -2012.836741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1355 -0.1027 4.1202 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0348 -258.1208 -281.4590 -16.5672 5.1370 -5.6578

JOB |

Energies

Energy Value Units
SCF Done: -2013.44290266 Eh

Energy Value Units
HF -2013.4429027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1355 -0.1027 4.1202 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0348 -258.1208 -281.4590 -16.5672 5.1370 -5.6578

JOB |

Energies

Energy Value Units
SCF Done: -2013.44290266 Eh

Energy Value Units
HF -2013.4429027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1355 -0.1027 4.1202 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0347 -258.1208 -281.4590 -16.5672 5.1370 -5.6578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57365821 Eh

Energy Value Units
HF -2013.5736582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1564 -0.0914 4.2562 4.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0081 -257.1343 -280.3705 -16.8654 5.1502 -5.6776

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