GENERAL INFO

Title: dimethomorph_E_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399638
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: -1629.71628345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7667 1.2643 -3.5665 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6365 -160.9692 -175.9081 10.1847 -2.6261 15.4781

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Energies

Energy Value Units
SCF Done: -1629.71628345 Eh
Zero-point correction 0.394535 Eh
Thermal correction to Energy 0.419368 Eh
Thermal correction to Enthalpy 0.420312 Eh
Thermal correction to Gibbs Free Energy 0.338116 Eh
Sum of electronic and zero-point Energies -1629.321748 Eh
Sum of electronic and thermal Energies -1629.296916 Eh
Sum of electronic and thermal Enthalpies -1629.295971 Eh
Sum of electronic and thermal Free Energies -1629.378168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7667 1.2643 -3.5665 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6364 -160.9692 -175.9081 10.1847 -2.6261 15.4781

JOB |

Energies

Energy Value Units
SCF Done: -1629.71628345 Eh

Energy Value Units
HF -1629.7162834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7667 1.2643 -3.5665 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6364 -160.9692 -175.9081 10.1847 -2.6261 15.4781

JOB |

Energies

Energy Value Units
SCF Done: -1629.71628345 Eh

Energy Value Units
HF -1629.7162834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7667 1.2643 -3.5665 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6364 -160.9692 -175.9081 10.1847 -2.6261 15.4781

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.80174755 Eh

Energy Value Units
HF -1629.8017475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8994 1.2031 -3.6306 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4235 -161.2239 -175.3517 9.8400 -2.4600 15.3784

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