GENERAL INFO

Title: dimethomorph_E_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399633
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: -1629.70865846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6296 -3.5391 3.9915 6.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0035 -156.2281 -167.6971 -14.7497 0.3120 8.9723

JOB |

Energies

Energy Value Units
SCF Done: -1629.70865846 Eh
Zero-point correction 0.394473 Eh
Thermal correction to Energy 0.419371 Eh
Thermal correction to Enthalpy 0.420316 Eh
Thermal correction to Gibbs Free Energy 0.337164 Eh
Sum of electronic and zero-point Energies -1629.314185 Eh
Sum of electronic and thermal Energies -1629.289287 Eh
Sum of electronic and thermal Enthalpies -1629.288343 Eh
Sum of electronic and thermal Free Energies -1629.371495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6296 -3.5391 3.9915 6.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0035 -156.2281 -167.6971 -14.7497 0.3120 8.9723

JOB |

Energies

Energy Value Units
SCF Done: -1629.70865846 Eh

Energy Value Units
HF -1629.7086585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6296 -3.5391 3.9915 6.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0035 -156.2281 -167.6971 -14.7497 0.3120 8.9723

JOB |

Energies

Energy Value Units
SCF Done: -1629.70865846 Eh

Energy Value Units
HF -1629.7086585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6296 -3.5391 3.9915 6.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0035 -156.2281 -167.6971 -14.7497 0.3120 8.9723

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.79338962 Eh

Energy Value Units
HF -1629.7933896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7827 -3.6402 3.9716 6.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7670 -156.2157 -167.4043 -14.5360 0.8593 8.4478

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