GENERAL INFO

Title: pyrimorph_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399540
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H25ClN2O2
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: -1573.94955685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2760 -5.3146 2.1456 8.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1945 -173.0048 -178.3121 -14.9081 0.8814 -0.5685

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Energies

Energy Value Units
SCF Done: -1573.94955685 Eh
Zero-point correction 0.429930 Eh
Thermal correction to Energy 0.454971 Eh
Thermal correction to Enthalpy 0.455915 Eh
Thermal correction to Gibbs Free Energy 0.372682 Eh
Sum of electronic and zero-point Energies -1573.519626 Eh
Sum of electronic and thermal Energies -1573.494586 Eh
Sum of electronic and thermal Enthalpies -1573.493642 Eh
Sum of electronic and thermal Free Energies -1573.576875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2760 -5.3146 2.1456 8.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1945 -173.0048 -178.3121 -14.9081 0.8814 -0.5685

JOB |

Energies

Energy Value Units
SCF Done: -1573.94955685 Eh

Energy Value Units
HF -1573.9495568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2760 -5.3146 2.1456 8.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1945 -173.0048 -178.3121 -14.9081 0.8814 -0.5685

JOB |

Energies

Energy Value Units
SCF Done: -1573.94955685 Eh

Energy Value Units
HF -1573.9495568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2760 -5.3146 2.1456 8.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1945 -173.0048 -178.3121 -14.9081 0.8814 -0.5685

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.02843183 Eh

Energy Value Units
HF -1574.0284318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1319 -5.2360 2.1704 8.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4166 -172.1945 -177.8363 -14.8301 1.2310 -0.7378

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