GENERAL INFO

Title: Cycloprothrin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452417
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: -2279.89002201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3215 -0.6214 -4.2723 6.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8857 -205.5457 -210.5311 -2.0293 18.9259 -13.7202

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Energies

Energy Value Units
SCF Done: -2279.89002201 Eh
Zero-point correction 0.408961 Eh
Thermal correction to Energy 0.438876 Eh
Thermal correction to Enthalpy 0.439821 Eh
Thermal correction to Gibbs Free Energy 0.344849 Eh
Sum of electronic and zero-point Energies -2279.481061 Eh
Sum of electronic and thermal Energies -2279.451146 Eh
Sum of electronic and thermal Enthalpies -2279.450201 Eh
Sum of electronic and thermal Free Energies -2279.545173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3215 -0.6214 -4.2723 6.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8857 -205.5457 -210.5311 -2.0293 18.9259 -13.7202

JOB |

Energies

Energy Value Units
SCF Done: -2279.89002201 Eh

Energy Value Units
HF -2279.890022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3215 -0.6214 -4.2723 6.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8857 -205.5457 -210.5311 -2.0293 18.9259 -13.7202

JOB |

Energies

Energy Value Units
SCF Done: -2279.89002201 Eh

Energy Value Units
HF -2279.890022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3215 -0.6214 -4.2723 6.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8857 -205.5457 -210.5311 -2.0293 18.9259 -13.7202

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2279.99389196 Eh

Energy Value Units
HF -2279.993892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3084 -0.7526 -4.1526 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3843 -205.0587 -210.3387 -1.5570 18.8082 -13.4586

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