GENERAL INFO

Title: dimethomorph_Z_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399627
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1629.71783598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8824 2.3384 -4.0745 4.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2011 -160.9008 -166.4687 -3.2324 -5.1984 5.3282

JOB |

Energies

Energy Value Units
SCF Done: -1629.71783598 Eh
Zero-point correction 0.394688 Eh
Thermal correction to Energy 0.419460 Eh
Thermal correction to Enthalpy 0.420404 Eh
Thermal correction to Gibbs Free Energy 0.338899 Eh
Sum of electronic and zero-point Energies -1629.323148 Eh
Sum of electronic and thermal Energies -1629.298376 Eh
Sum of electronic and thermal Enthalpies -1629.297432 Eh
Sum of electronic and thermal Free Energies -1629.378937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8824 2.3384 -4.0745 4.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2011 -160.9008 -166.4687 -3.2324 -5.1984 5.3282

JOB |

Energies

Energy Value Units
SCF Done: -1629.71783598 Eh

Energy Value Units
HF -1629.717836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8824 2.3384 -4.0745 4.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2011 -160.9008 -166.4687 -3.2324 -5.1984 5.3282

JOB |

Energies

Energy Value Units
SCF Done: -1629.71783598 Eh

Energy Value Units
HF -1629.717836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8824 2.3384 -4.0745 4.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2011 -160.9008 -166.4687 -3.2324 -5.1984 5.3282

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.80322209 Eh

Energy Value Units
HF -1629.8032221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1125 2.4106 -4.0152 4.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1227 -160.5945 -166.1285 -3.7491 -4.8061 5.7856

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