GENERAL INFO

Title: dimethomorph_E_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399635
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: -1629.71118705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3887 -0.2598 -4.6931 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4794 -166.4104 -172.8832 -8.2397 -9.1302 20.7179

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Energies

Energy Value Units
SCF Done: -1629.71118706 Eh
Zero-point correction 0.394554 Eh
Thermal correction to Energy 0.419373 Eh
Thermal correction to Enthalpy 0.420317 Eh
Thermal correction to Gibbs Free Energy 0.338279 Eh
Sum of electronic and zero-point Energies -1629.316633 Eh
Sum of electronic and thermal Energies -1629.291814 Eh
Sum of electronic and thermal Enthalpies -1629.290870 Eh
Sum of electronic and thermal Free Energies -1629.372908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3887 -0.2598 -4.6931 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4794 -166.4104 -172.8832 -8.2397 -9.1302 20.7179

JOB |

Energies

Energy Value Units
SCF Done: -1629.71118706 Eh

Energy Value Units
HF -1629.7111871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3887 -0.2598 -4.6931 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4794 -166.4104 -172.8832 -8.2397 -9.1302 20.7179

JOB |

Energies

Energy Value Units
SCF Done: -1629.71118705 Eh

Energy Value Units
HF -1629.7111871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3887 -0.2598 -4.6931 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4794 -166.4104 -172.8832 -8.2397 -9.1302 20.7179

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1629.79588803 Eh

Energy Value Units
HF -1629.795888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5115 -0.1410 -4.6832 5.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3837 -166.4675 -172.4993 -7.3059 -8.3581 20.4547

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