GENERAL INFO

Title: pyrimorph_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399541
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: -1573.95199074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0270 -1.5007 -2.4673 4.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6242 -197.4110 -168.9006 6.8759 -2.9425 14.5971

JOB |

Energies

Energy Value Units
SCF Done: -1573.95199073 Eh
Zero-point correction 0.430135 Eh
Thermal correction to Energy 0.455049 Eh
Thermal correction to Enthalpy 0.455993 Eh
Thermal correction to Gibbs Free Energy 0.373736 Eh
Sum of electronic and zero-point Energies -1573.521856 Eh
Sum of electronic and thermal Energies -1573.496942 Eh
Sum of electronic and thermal Enthalpies -1573.495997 Eh
Sum of electronic and thermal Free Energies -1573.578255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0270 -1.5007 -2.4673 4.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6242 -197.4110 -168.9006 6.8758 -2.9425 14.5971

JOB |

Energies

Energy Value Units
SCF Done: -1573.95199074 Eh

Energy Value Units
HF -1573.9519907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0270 -1.5007 -2.4673 4.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6242 -197.4110 -168.9006 6.8759 -2.9425 14.5971

JOB |

Energies

Energy Value Units
SCF Done: -1573.95199074 Eh

Energy Value Units
HF -1573.9519907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0270 -1.5007 -2.4673 4.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6242 -197.4110 -168.9006 6.8759 -2.9425 14.5971

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.03078874 Eh

Energy Value Units
HF -1574.0307887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9195 -1.4082 -2.4770 4.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8912 -196.6062 -168.5334 6.4664 -2.4265 14.4372

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