GENERAL INFO

Title: dimethomorph_E_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399639
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: -1629.71310346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 -4.3018 2.8286 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -159.2125 -171.0642 1.1711 13.4197 7.5167

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Energies

Energy Value Units
SCF Done: -1629.71310346 Eh
Zero-point correction 0.394310 Eh
Thermal correction to Energy 0.419253 Eh
Thermal correction to Enthalpy 0.420198 Eh
Thermal correction to Gibbs Free Energy 0.336956 Eh
Sum of electronic and zero-point Energies -1629.318793 Eh
Sum of electronic and thermal Energies -1629.293850 Eh
Sum of electronic and thermal Enthalpies -1629.292906 Eh
Sum of electronic and thermal Free Energies -1629.376147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 -4.3018 2.8286 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -159.2125 -171.0642 1.1711 13.4197 7.5167

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Energies

Energy Value Units
SCF Done: -1629.71310346 Eh

Energy Value Units
HF -1629.7131035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 -4.3018 2.8286 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -159.2125 -171.0642 1.1711 13.4197 7.5167

JOB |

Energies

Energy Value Units
SCF Done: -1629.71310346 Eh

Energy Value Units
HF -1629.7131035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 -4.3018 2.8286 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9244 -159.2125 -171.0642 1.1711 13.4197 7.5167

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.79863889 Eh

Energy Value Units
HF -1629.7986389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8643 -4.2652 2.9245 5.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0235 -159.3792 -170.6066 0.4538 13.0196 6.9976

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