GENERAL INFO

Title: Cycloprothrin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452418
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2279.88929514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2959 0.3346 -3.4565 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4832 -198.1649 -209.2270 -6.2845 20.1677 -10.8885

JOB |

Energies

Energy Value Units
SCF Done: -2279.88929514 Eh
Zero-point correction 0.409067 Eh
Thermal correction to Energy 0.438954 Eh
Thermal correction to Enthalpy 0.439898 Eh
Thermal correction to Gibbs Free Energy 0.345466 Eh
Sum of electronic and zero-point Energies -2279.480228 Eh
Sum of electronic and thermal Energies -2279.450342 Eh
Sum of electronic and thermal Enthalpies -2279.449397 Eh
Sum of electronic and thermal Free Energies -2279.543830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2959 0.3346 -3.4565 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4832 -198.1649 -209.2270 -6.2845 20.1677 -10.8885

JOB |

Energies

Energy Value Units
SCF Done: -2279.88929514 Eh

Energy Value Units
HF -2279.8892951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2959 0.3346 -3.4565 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4832 -198.1649 -209.2270 -6.2845 20.1677 -10.8885

JOB |

Energies

Energy Value Units
SCF Done: -2279.88929514 Eh

Energy Value Units
HF -2279.8892951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2959 0.3346 -3.4565 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4832 -198.1649 -209.2271 -6.2845 20.1678 -10.8885

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2279.99327298 Eh

Energy Value Units
HF -2279.993273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3419 0.1986 -3.3509 5.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6164 -197.7173 -209.1289 -5.6922 20.1460 -10.7119

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