GENERAL INFO

Title: dimethomorph_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399640
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22ClNO4
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

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Energies

Energy Value Units
SCF Done: -1629.71654426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 -0.0109 -4.0621 4.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9148 -167.4158 -171.9464 -7.5463 -8.8443 19.1707

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Energies

Energy Value Units
SCF Done: -1629.71654426 Eh
Zero-point correction 0.394589 Eh
Thermal correction to Energy 0.419422 Eh
Thermal correction to Enthalpy 0.420366 Eh
Thermal correction to Gibbs Free Energy 0.338279 Eh
Sum of electronic and zero-point Energies -1629.321955 Eh
Sum of electronic and thermal Energies -1629.297122 Eh
Sum of electronic and thermal Enthalpies -1629.296178 Eh
Sum of electronic and thermal Free Energies -1629.378266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 -0.0109 -4.0621 4.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9148 -167.4158 -171.9464 -7.5463 -8.8443 19.1707

JOB |

Energies

Energy Value Units
SCF Done: -1629.71654426 Eh

Energy Value Units
HF -1629.7165443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 -0.0109 -4.0621 4.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9148 -167.4158 -171.9464 -7.5463 -8.8443 19.1707

JOB |

Energies

Energy Value Units
SCF Done: -1629.71654426 Eh

Energy Value Units
HF -1629.7165443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6166 -0.0109 -4.0621 4.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9148 -167.4158 -171.9464 -7.5463 -8.8443 19.1707

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.80198904 Eh

Energy Value Units
HF -1629.801989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7249 0.1005 -4.0478 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9234 -167.4677 -171.5612 -6.6362 -8.0566 18.8932

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