GENERAL INFO

Title: Isocycloseram_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348493
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: -2673.36996513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3525 2.8605 4.2512 8.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9409 -243.1994 -224.3086 6.5221 -5.3623 8.3498

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Energies

Energy Value Units
SCF Done: -2673.36996513 Eh
Zero-point correction 0.394613 Eh
Thermal correction to Energy 0.428233 Eh
Thermal correction to Enthalpy 0.429178 Eh
Thermal correction to Gibbs Free Energy 0.323185 Eh
Sum of electronic and zero-point Energies -2672.975352 Eh
Sum of electronic and thermal Energies -2672.941732 Eh
Sum of electronic and thermal Enthalpies -2672.940788 Eh
Sum of electronic and thermal Free Energies -2673.046780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3525 2.8605 4.2512 8.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9409 -243.1994 -224.3086 6.5221 -5.3623 8.3498

JOB |

Energies

Energy Value Units
SCF Done: -2673.36996513 Eh

Energy Value Units
HF -2673.3699651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3525 2.8605 4.2512 8.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9409 -243.1994 -224.3086 6.5221 -5.3623 8.3498

JOB |

Energies

Energy Value Units
SCF Done: -2673.36996513 Eh

Energy Value Units
HF -2673.3699651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3525 2.8605 4.2512 8.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9409 -243.1994 -224.3086 6.5221 -5.3623 8.3498

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2673.49752685 Eh

Energy Value Units
HF -2673.4975268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2105 2.7862 4.2234 8.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0734 -242.0257 -223.3552 5.7826 -5.6908 7.8395

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