GENERAL INFO

Title: pyrimorph_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399543
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: -1573.94961632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3447 -5.3422 -2.0830 8.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4487 -172.7410 -178.4691 14.3993 1.1365 0.5764

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Energies

Energy Value Units
SCF Done: -1573.94961632 Eh
Zero-point correction 0.430101 Eh
Thermal correction to Energy 0.455073 Eh
Thermal correction to Enthalpy 0.456017 Eh
Thermal correction to Gibbs Free Energy 0.373321 Eh
Sum of electronic and zero-point Energies -1573.519515 Eh
Sum of electronic and thermal Energies -1573.494543 Eh
Sum of electronic and thermal Enthalpies -1573.493599 Eh
Sum of electronic and thermal Free Energies -1573.576296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3447 -5.3422 -2.0830 8.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4487 -172.7410 -178.4691 14.3993 1.1365 0.5764

JOB |

Energies

Energy Value Units
SCF Done: -1573.94961632 Eh

Energy Value Units
HF -1573.9496163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3447 -5.3422 -2.0830 8.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4487 -172.7410 -178.4691 14.3993 1.1365 0.5764

JOB |

Energies

Energy Value Units
SCF Done: -1573.94961632 Eh

Energy Value Units
HF -1573.9496163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3447 -5.3422 -2.0830 8.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4487 -172.7410 -178.4691 14.3993 1.1365 0.5764

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1574.02850352 Eh

Energy Value Units
HF -1574.0285035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2009 -5.2672 -2.1085 8.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6649 -171.9353 -177.9921 14.3244 1.4829 0.7474

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