GENERAL INFO

Title: dimethomorph_Z_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399622
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: -1629.70998528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 -2.2025 -2.9642 3.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8619 -140.1899 -171.6746 7.2564 6.5157 3.7446

JOB |

Energies

Energy Value Units
SCF Done: -1629.70998528 Eh
Zero-point correction 0.394604 Eh
Thermal correction to Energy 0.419445 Eh
Thermal correction to Enthalpy 0.420389 Eh
Thermal correction to Gibbs Free Energy 0.337707 Eh
Sum of electronic and zero-point Energies -1629.315381 Eh
Sum of electronic and thermal Energies -1629.290540 Eh
Sum of electronic and thermal Enthalpies -1629.289596 Eh
Sum of electronic and thermal Free Energies -1629.372278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 -2.2025 -2.9642 3.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8619 -140.1899 -171.6746 7.2564 6.5157 3.7446

JOB |

Energies

Energy Value Units
SCF Done: -1629.70998528 Eh

Energy Value Units
HF -1629.7099853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 -2.2025 -2.9642 3.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8619 -140.1899 -171.6746 7.2564 6.5157 3.7446

JOB |

Energies

Energy Value Units
SCF Done: -1629.70998528 Eh

Energy Value Units
HF -1629.7099853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 -2.2025 -2.9642 3.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8619 -140.1899 -171.6746 7.2564 6.5157 3.7446

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.79465574 Eh

Energy Value Units
HF -1629.7946557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1653 -2.1078 -3.0474 3.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9430 -139.6603 -171.3152 6.7375 6.8686 3.4844

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