GENERAL INFO

Title: Afidopyropen_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351859
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: -2013.44326417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1173 1.0232 1.8784 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0557 -256.6872 -275.6416 -37.3964 3.2124 -11.2153

JOB |

Energies

Energy Value Units
SCF Done: -2013.44326417 Eh
Zero-point correction 0.679135 Eh
Thermal correction to Energy 0.718721 Eh
Thermal correction to Enthalpy 0.719665 Eh
Thermal correction to Gibbs Free Energy 0.604159 Eh
Sum of electronic and zero-point Energies -2012.764130 Eh
Sum of electronic and thermal Energies -2012.724543 Eh
Sum of electronic and thermal Enthalpies -2012.723599 Eh
Sum of electronic and thermal Free Energies -2012.839105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1173 1.0232 1.8784 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0557 -256.6872 -275.6416 -37.3964 3.2124 -11.2153

JOB |

Energies

Energy Value Units
SCF Done: -2013.44326417 Eh

Energy Value Units
HF -2013.4432642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1173 1.0232 1.8784 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0557 -256.6872 -275.6416 -37.3964 3.2124 -11.2153

JOB |

Energies

Energy Value Units
SCF Done: -2013.44326417 Eh

Energy Value Units
HF -2013.4432642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1173 1.0232 1.8784 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0557 -256.6872 -275.6416 -37.3964 3.2124 -11.2153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2013.57394056 Eh

Energy Value Units
HF -2013.5739406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1548 0.9689 2.0277 3.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4929 -255.8919 -274.6388 -37.3309 2.9838 -11.1270

Report data Creative Commons License
This HTML file Creative Commons License