GENERAL INFO

Title: dimethomorph_Z_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399623
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: -1629.71284072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 2.2003 -4.7372 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6242 -160.3947 -167.3986 -2.2611 -5.1271 5.6150

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Energies

Energy Value Units
SCF Done: -1629.71284072 Eh
Zero-point correction 0.394715 Eh
Thermal correction to Energy 0.419421 Eh
Thermal correction to Enthalpy 0.420365 Eh
Thermal correction to Gibbs Free Energy 0.339284 Eh
Sum of electronic and zero-point Energies -1629.318126 Eh
Sum of electronic and thermal Energies -1629.293420 Eh
Sum of electronic and thermal Enthalpies -1629.292475 Eh
Sum of electronic and thermal Free Energies -1629.373557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 2.2003 -4.7372 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6242 -160.3947 -167.3986 -2.2611 -5.1271 5.6150

JOB |

Energies

Energy Value Units
SCF Done: -1629.71284072 Eh

Energy Value Units
HF -1629.7128407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 2.2003 -4.7372 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6242 -160.3947 -167.3986 -2.2611 -5.1271 5.6150

JOB |

Energies

Energy Value Units
SCF Done: -1629.71284072 Eh

Energy Value Units
HF -1629.7128407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 2.2003 -4.7372 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6242 -160.3947 -167.3986 -2.2611 -5.1271 5.6150

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.79750387 Eh

Energy Value Units
HF -1629.7975039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8094 2.2793 -4.6814 5.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5304 -160.0893 -167.0394 -2.8190 -4.7608 6.0894

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