GENERAL INFO

Title: Cycloprothrin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452421
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: -2279.88796308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 -0.6197 -1.7244 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3073 -191.0031 -215.2419 -16.9947 14.1029 -6.8622

JOB |

Energies

Energy Value Units
SCF Done: -2279.88796308 Eh
Zero-point correction 0.408889 Eh
Thermal correction to Energy 0.438867 Eh
Thermal correction to Enthalpy 0.439812 Eh
Thermal correction to Gibbs Free Energy 0.343790 Eh
Sum of electronic and zero-point Energies -2279.479074 Eh
Sum of electronic and thermal Energies -2279.449096 Eh
Sum of electronic and thermal Enthalpies -2279.448152 Eh
Sum of electronic and thermal Free Energies -2279.544173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 -0.6197 -1.7244 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3073 -191.0031 -215.2419 -16.9947 14.1029 -6.8622

JOB |

Energies

Energy Value Units
SCF Done: -2279.88796308 Eh

Energy Value Units
HF -2279.8879631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 -0.6197 -1.7244 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3073 -191.0031 -215.2419 -16.9947 14.1029 -6.8622

JOB |

Energies

Energy Value Units
SCF Done: -2279.88796308 Eh

Energy Value Units
HF -2279.8879631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 -0.6197 -1.7244 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3073 -191.0031 -215.2419 -16.9947 14.1029 -6.8622

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2279.99201827 Eh

Energy Value Units
HF -2279.9920183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0657 -0.7249 -1.8753 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5267 -190.7273 -214.9079 -16.2818 13.4743 -6.9780

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