GENERAL INFO

Title: Cycloprothrin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452419
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: -2279.88929526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2952 0.3352 -3.4573 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4782 -198.1713 -209.2318 -6.2886 20.1748 -10.8803

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Energies

Energy Value Units
SCF Done: -2279.88929526 Eh
Zero-point correction 0.409070 Eh
Thermal correction to Energy 0.438954 Eh
Thermal correction to Enthalpy 0.439898 Eh
Thermal correction to Gibbs Free Energy 0.345484 Eh
Sum of electronic and zero-point Energies -2279.480225 Eh
Sum of electronic and thermal Energies -2279.450341 Eh
Sum of electronic and thermal Enthalpies -2279.449397 Eh
Sum of electronic and thermal Free Energies -2279.543812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2952 0.3351 -3.4573 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4782 -198.1713 -209.2318 -6.2886 20.1748 -10.8803

JOB |

Energies

Energy Value Units
SCF Done: -2279.88929526 Eh

Energy Value Units
HF -2279.8892953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2952 0.3351 -3.4573 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4782 -198.1713 -209.2318 -6.2886 20.1748 -10.8803

JOB |

Energies

Energy Value Units
SCF Done: -2279.88929526 Eh

Energy Value Units
HF -2279.8892953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2952 0.3351 -3.4573 5.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4782 -198.1713 -209.2318 -6.2886 20.1748 -10.8803

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2279.99327253 Eh

Energy Value Units
HF -2279.9932725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3413 0.1993 -3.3517 5.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6112 -197.7232 -209.1335 -5.6961 20.1527 -10.7040

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