GENERAL INFO

Title: Cycloprothrin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452408
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

JOB |

Energies

Energy Value Units
SCF Done: -2279.87237787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3294 -1.4548 -3.2760 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7815 -210.2160 -209.5845 1.0100 10.0668 -11.4982

JOB |

Energies

Energy Value Units
SCF Done: -2279.87237787 Eh
Zero-point correction 0.409800 Eh
Thermal correction to Energy 0.439653 Eh
Thermal correction to Enthalpy 0.440597 Eh
Thermal correction to Gibbs Free Energy 0.346298 Eh
Sum of electronic and zero-point Energies -2279.462578 Eh
Sum of electronic and thermal Energies -2279.432725 Eh
Sum of electronic and thermal Enthalpies -2279.431781 Eh
Sum of electronic and thermal Free Energies -2279.526080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3294 -1.4548 -3.2760 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7815 -210.2160 -209.5845 1.0100 10.0668 -11.4982

JOB |

Energies

Energy Value Units
SCF Done: -2279.87237787 Eh

Energy Value Units
HF -2279.8723779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3294 -1.4548 -3.2760 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7815 -210.2160 -209.5845 1.0100 10.0667 -11.4982

JOB |

Energies

Energy Value Units
SCF Done: -2279.87237787 Eh

Energy Value Units
HF -2279.8723779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3294 -1.4548 -3.2760 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7815 -210.2160 -209.5845 1.0100 10.0667 -11.4982

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2279.97868972 Eh

Energy Value Units
HF -2279.9786897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2336 -1.5799 -3.2179 6.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1967 -209.7634 -209.4062 1.3298 9.9439 -11.3400

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