GENERAL INFO

Title: dimethomorph_Z_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399626
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: -1629.71699216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3253 2.6026 2.9419 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2425 -176.5578 -163.8604 -4.0162 14.2806 -18.6072

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Energies

Energy Value Units
SCF Done: -1629.71699216 Eh
Zero-point correction 0.394690 Eh
Thermal correction to Energy 0.419494 Eh
Thermal correction to Enthalpy 0.420438 Eh
Thermal correction to Gibbs Free Energy 0.338587 Eh
Sum of electronic and zero-point Energies -1629.322302 Eh
Sum of electronic and thermal Energies -1629.297498 Eh
Sum of electronic and thermal Enthalpies -1629.296554 Eh
Sum of electronic and thermal Free Energies -1629.378405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3253 2.6026 2.9419 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2425 -176.5578 -163.8604 -4.0162 14.2806 -18.6072

JOB |

Energies

Energy Value Units
SCF Done: -1629.71699216 Eh

Energy Value Units
HF -1629.7169922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3253 2.6026 2.9419 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2425 -176.5578 -163.8604 -4.0162 14.2806 -18.6072

JOB |

Energies

Energy Value Units
SCF Done: -1629.71699216 Eh

Energy Value Units
HF -1629.7169922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3253 2.6026 2.9419 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2425 -176.5578 -163.8604 -4.0162 14.2806 -18.6072

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.80233953 Eh

Energy Value Units
HF -1629.8023395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4477 2.7525 3.0117 4.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9474 -175.4147 -163.6776 -4.4241 13.2367 -18.3045

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