GENERAL INFO

Title: dimethomorph_Z_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399619
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1629.71066311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 1.6524 -5.0028 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4759 -158.4830 -168.3874 0.8620 4.3473 3.6653

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Energies

Energy Value Units
SCF Done: -1629.71066311 Eh
Zero-point correction 0.394510 Eh
Thermal correction to Energy 0.419342 Eh
Thermal correction to Enthalpy 0.420286 Eh
Thermal correction to Gibbs Free Energy 0.338066 Eh
Sum of electronic and zero-point Energies -1629.316153 Eh
Sum of electronic and thermal Energies -1629.291321 Eh
Sum of electronic and thermal Enthalpies -1629.290377 Eh
Sum of electronic and thermal Free Energies -1629.372597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 1.6524 -5.0028 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4759 -158.4830 -168.3873 0.8620 4.3473 3.6653

JOB |

Energies

Energy Value Units
SCF Done: -1629.71066311 Eh

Energy Value Units
HF -1629.7106631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 1.6524 -5.0028 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4759 -158.4830 -168.3874 0.8620 4.3473 3.6653

JOB |

Energies

Energy Value Units
SCF Done: -1629.71066311 Eh

Energy Value Units
HF -1629.7106631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 1.6524 -5.0028 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4759 -158.4830 -168.3874 0.8620 4.3473 3.6653

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.79525142 Eh

Energy Value Units
HF -1629.7952514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7777 1.7763 -4.9480 5.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3868 -158.0687 -168.1748 1.4614 3.8862 4.1891

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