GENERAL INFO

Title: Isocycloseram_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348491
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H19Cl2F4N3O4
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2673.36995438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4088 3.7097 -0.6908 7.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5577 -247.8274 -220.3898 22.1426 16.9746 0.9259

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Energies

Energy Value Units
SCF Done: -2673.36995438 Eh
Zero-point correction 0.394801 Eh
Thermal correction to Energy 0.428378 Eh
Thermal correction to Enthalpy 0.429323 Eh
Thermal correction to Gibbs Free Energy 0.323212 Eh
Sum of electronic and zero-point Energies -2672.975153 Eh
Sum of electronic and thermal Energies -2672.941576 Eh
Sum of electronic and thermal Enthalpies -2672.940632 Eh
Sum of electronic and thermal Free Energies -2673.046742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4088 3.7097 -0.6908 7.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5577 -247.8274 -220.3898 22.1426 16.9746 0.9259

JOB |

Energies

Energy Value Units
SCF Done: -2673.36995438 Eh

Energy Value Units
HF -2673.3699544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4088 3.7097 -0.6908 7.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5577 -247.8274 -220.3898 22.1426 16.9746 0.9259

JOB |

Energies

Energy Value Units
SCF Done: -2673.36995438 Eh

Energy Value Units
HF -2673.3699544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4088 3.7097 -0.6908 7.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5577 -247.8274 -220.3898 22.1426 16.9746 0.9259

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2673.49756514 Eh

Energy Value Units
HF -2673.4975651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2609 3.6196 -0.6160 7.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3781 -246.2951 -219.8007 21.9184 17.0057 1.2914

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