GENERAL INFO

Title: Afidopyropen_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351858
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: -2013.44315162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 0.6267 8.3610 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1556 -236.9793 -278.3965 -38.4833 -39.1096 -7.4784

JOB |

Energies

Energy Value Units
SCF Done: -2013.44315162 Eh
Zero-point correction 0.679703 Eh
Thermal correction to Energy 0.718998 Eh
Thermal correction to Enthalpy 0.719942 Eh
Thermal correction to Gibbs Free Energy 0.606308 Eh
Sum of electronic and zero-point Energies -2012.763448 Eh
Sum of electronic and thermal Energies -2012.724153 Eh
Sum of electronic and thermal Enthalpies -2012.723209 Eh
Sum of electronic and thermal Free Energies -2012.836843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 0.6267 8.3610 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1556 -236.9793 -278.3965 -38.4833 -39.1096 -7.4784

JOB |

Energies

Energy Value Units
SCF Done: -2013.44315162 Eh

Energy Value Units
HF -2013.4431516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 0.6267 8.3610 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1556 -236.9793 -278.3965 -38.4833 -39.1096 -7.4784

JOB |

Energies

Energy Value Units
SCF Done: -2013.44315162 Eh

Energy Value Units
HF -2013.4431516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 0.6267 8.3610 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1556 -236.9793 -278.3965 -38.4833 -39.1096 -7.4784

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57396373 Eh

Energy Value Units
HF -2013.5739637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5388 0.6365 8.3671 8.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.2138 -236.4085 -277.3816 -38.1777 -38.4779 -7.3290

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