GENERAL INFO

Title: Isocycloseram_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348490
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: -2673.37004744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4545 3.8838 0.6707 7.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7922 -244.1944 -222.3482 18.2642 21.4826 -4.0301

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Energies

Energy Value Units
SCF Done: -2673.37004744 Eh
Zero-point correction 0.394886 Eh
Thermal correction to Energy 0.428440 Eh
Thermal correction to Enthalpy 0.429384 Eh
Thermal correction to Gibbs Free Energy 0.323889 Eh
Sum of electronic and zero-point Energies -2672.975161 Eh
Sum of electronic and thermal Energies -2672.941607 Eh
Sum of electronic and thermal Enthalpies -2672.940663 Eh
Sum of electronic and thermal Free Energies -2673.046158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4545 3.8838 0.6707 7.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7922 -244.1944 -222.3482 18.2642 21.4826 -4.0301

JOB |

Energies

Energy Value Units
SCF Done: -2673.37004744 Eh

Energy Value Units
HF -2673.3700474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4545 3.8838 0.6707 7.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7922 -244.1944 -222.3482 18.2642 21.4827 -4.0301

JOB |

Energies

Energy Value Units
SCF Done: -2673.37004744 Eh

Energy Value Units
HF -2673.3700474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4545 3.8838 0.6707 7.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7922 -244.1944 -222.3482 18.2642 21.4826 -4.0301

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2673.49758547 Eh

Energy Value Units
HF -2673.4975855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3028 3.7779 0.7262 7.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6396 -242.9426 -221.4920 17.9923 21.6047 -3.5187

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