GENERAL INFO

Title: Cycloprothrin_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452410
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: -2279.87037539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3831 -1.5307 0.2677 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8959 -206.7663 -206.9545 -11.5209 13.9075 -0.1409

JOB |

Energies

Energy Value Units
SCF Done: -2279.87037539 Eh
Zero-point correction 0.409891 Eh
Thermal correction to Energy 0.439748 Eh
Thermal correction to Enthalpy 0.440692 Eh
Thermal correction to Gibbs Free Energy 0.345462 Eh
Sum of electronic and zero-point Energies -2279.460484 Eh
Sum of electronic and thermal Energies -2279.430628 Eh
Sum of electronic and thermal Enthalpies -2279.429683 Eh
Sum of electronic and thermal Free Energies -2279.524914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3831 -1.5307 0.2677 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8959 -206.7663 -206.9545 -11.5209 13.9075 -0.1409

JOB |

Energies

Energy Value Units
SCF Done: -2279.87037539 Eh

Energy Value Units
HF -2279.8703754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3831 -1.5307 0.2677 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8959 -206.7663 -206.9545 -11.5209 13.9075 -0.1409

JOB |

Energies

Energy Value Units
SCF Done: -2279.87037539 Eh

Energy Value Units
HF -2279.8703754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3831 -1.5307 0.2677 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8959 -206.7663 -206.9545 -11.5209 13.9075 -0.1409

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2279.97675648 Eh

Energy Value Units
HF -2279.9767565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3256 -1.6441 0.3224 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5768 -206.5625 -206.3762 -11.8435 13.2031 -0.0040

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