GENERAL INFO

Title: Cycloprothrin_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452414
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H21Cl2NO4
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2279.90136612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1395 -1.2287 -4.1967 7.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1183 -208.7515 -209.7581 0.5224 14.9701 -14.0252

JOB |

Energies

Energy Value Units
SCF Done: -2279.90136612 Eh
Zero-point correction 0.408862 Eh
Thermal correction to Energy 0.438861 Eh
Thermal correction to Enthalpy 0.439805 Eh
Thermal correction to Gibbs Free Energy 0.344355 Eh
Sum of electronic and zero-point Energies -2279.492504 Eh
Sum of electronic and thermal Energies -2279.462505 Eh
Sum of electronic and thermal Enthalpies -2279.461561 Eh
Sum of electronic and thermal Free Energies -2279.557011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1395 -1.2287 -4.1967 7.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1183 -208.7515 -209.7581 0.5224 14.9701 -14.0252

JOB |

Energies

Energy Value Units
SCF Done: -2279.90136612 Eh

Energy Value Units
HF -2279.9013661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1395 -1.2287 -4.1967 7.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1183 -208.7515 -209.7581 0.5224 14.9701 -14.0252

JOB |

Energies

Energy Value Units
SCF Done: -2279.90136612 Eh

Energy Value Units
HF -2279.9013661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1395 -1.2287 -4.1967 7.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1183 -208.7515 -209.7581 0.5224 14.9701 -14.0252

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2280.00580631 Eh

Energy Value Units
HF -2280.0058063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0896 -1.3785 -4.1088 7.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6355 -208.3353 -209.6122 0.8757 14.8495 -13.7914

Report data Creative Commons License
This HTML file Creative Commons License