GENERAL INFO

Title: dimethomorph_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399637
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: -1629.71530751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5442 -0.8520 -4.1261 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5246 -161.6826 -175.5173 7.8415 6.2021 17.4672

JOB |

Energies

Energy Value Units
SCF Done: -1629.71530751 Eh
Zero-point correction 0.394502 Eh
Thermal correction to Energy 0.419432 Eh
Thermal correction to Enthalpy 0.420376 Eh
Thermal correction to Gibbs Free Energy 0.337326 Eh
Sum of electronic and zero-point Energies -1629.320805 Eh
Sum of electronic and thermal Energies -1629.295875 Eh
Sum of electronic and thermal Enthalpies -1629.294931 Eh
Sum of electronic and thermal Free Energies -1629.377982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5442 -0.8520 -4.1261 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5246 -161.6826 -175.5173 7.8415 6.2021 17.4672

JOB |

Energies

Energy Value Units
SCF Done: -1629.71530751 Eh

Energy Value Units
HF -1629.7153075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5442 -0.8520 -4.1261 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5246 -161.6826 -175.5173 7.8415 6.2021 17.4672

JOB |

Energies

Energy Value Units
SCF Done: -1629.71530751 Eh

Energy Value Units
HF -1629.7153075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5442 -0.8520 -4.1261 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5246 -161.6826 -175.5173 7.8415 6.2021 17.4672

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.80069795 Eh

Energy Value Units
HF -1629.8006979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6613 -0.7444 -4.1179 4.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2885 -162.0661 -175.0968 7.0636 5.5150 17.2537

Report data Creative Commons License
This HTML file Creative Commons License