GENERAL INFO

Title: dimethomorph_Z_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399621
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: -1629.70998525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 -2.2024 2.9622 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8589 -140.1970 -171.6671 -7.2551 6.5102 -3.7552

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Energies

Energy Value Units
SCF Done: -1629.70998525 Eh
Zero-point correction 0.394605 Eh
Thermal correction to Energy 0.419445 Eh
Thermal correction to Enthalpy 0.420390 Eh
Thermal correction to Gibbs Free Energy 0.337707 Eh
Sum of electronic and zero-point Energies -1629.315380 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 -1629.372279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 -2.2024 2.9622 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8589 -140.1970 -171.6671 -7.2551 6.5102 -3.7552

JOB |

Energies

Energy Value Units
SCF Done: -1629.70998525 Eh

Energy Value Units
HF -1629.7099852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 -2.2024 2.9622 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8589 -140.1970 -171.6671 -7.2551 6.5102 -3.7552

JOB |

Energies

Energy Value Units
SCF Done: -1629.70998525 Eh

Energy Value Units
HF -1629.7099852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 -2.2024 2.9622 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8589 -140.1970 -171.6671 -7.2551 6.5102 -3.7552

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.79465624 Eh

Energy Value Units
HF -1629.7946562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1639 -2.1077 3.0455 3.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9402 -139.6670 -171.3079 -6.7362 6.8631 -3.4946

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