GENERAL INFO

Title: dimethomorph_E_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399634
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: -1629.70874453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9231 -5.0709 2.9259 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3767 -155.7191 -171.4874 1.0207 14.1124 8.1825

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Energies

Energy Value Units
SCF Done: -1629.70874453 Eh
Zero-point correction 0.394392 Eh
Thermal correction to Energy 0.419339 Eh
Thermal correction to Enthalpy 0.420284 Eh
Thermal correction to Gibbs Free Energy 0.336633 Eh
Sum of electronic and zero-point Energies -1629.314352 Eh
Sum of electronic and thermal Energies -1629.289405 Eh
Sum of electronic and thermal Enthalpies -1629.288461 Eh
Sum of electronic and thermal Free Energies -1629.372112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9231 -5.0709 2.9259 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3767 -155.7191 -171.4874 1.0207 14.1124 8.1825

JOB |

Energies

Energy Value Units
SCF Done: -1629.70874453 Eh

Energy Value Units
HF -1629.7087445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9231 -5.0709 2.9259 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3767 -155.7191 -171.4874 1.0207 14.1124 8.1825

JOB |

Energies

Energy Value Units
SCF Done: -1629.70874453 Eh

Energy Value Units
HF -1629.7087445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9231 -5.0709 2.9259 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3767 -155.7191 -171.4874 1.0207 14.1124 8.1825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.79346376 Eh

Energy Value Units
HF -1629.7934638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0487 -5.0276 3.0332 6.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3454 -155.9482 -170.9918 0.2965 13.7379 7.7146

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