GENERAL INFO

Title: dimethomorph_E_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399632
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

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Energies

Energy Value Units
SCF Done: -1629.71101593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4992 1.2296 -4.0895 4.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8308 -159.4938 -177.0856 11.3978 -1.9815 16.6168

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Energies

Energy Value Units
SCF Done: -1629.71101593 Eh
Zero-point correction 0.394604 Eh
Thermal correction to Energy 0.419408 Eh
Thermal correction to Enthalpy 0.420352 Eh
Thermal correction to Gibbs Free Energy 0.338385 Eh
Sum of electronic and zero-point Energies -1629.316412 Eh
Sum of electronic and thermal Energies -1629.291608 Eh
Sum of electronic and thermal Enthalpies -1629.290664 Eh
Sum of electronic and thermal Free Energies -1629.372630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4992 1.2296 -4.0895 4.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8308 -159.4938 -177.0856 11.3978 -1.9815 16.6168

JOB |

Energies

Energy Value Units
SCF Done: -1629.71101593 Eh

Energy Value Units
HF -1629.7110159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4992 1.2296 -4.0895 4.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8308 -159.4938 -177.0856 11.3978 -1.9815 16.6168

JOB |

Energies

Energy Value Units
SCF Done: -1629.71101593 Eh

Energy Value Units
HF -1629.7110159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4992 1.2296 -4.0895 4.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8308 -159.4938 -177.0856 11.3978 -1.9815 16.6168

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.79572689 Eh

Energy Value Units
HF -1629.7957269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6468 1.1646 -4.1628 5.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5084 -159.7435 -176.5383 11.0459 -1.8484 16.5266

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