GENERAL INFO

Title: dimethomorph_E_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399636
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: -1629.71507156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8408 0.5552 -3.7053 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3107 -159.8416 -178.5178 -10.6564 1.7116 12.2963

JOB |

Energies

Energy Value Units
SCF Done: -1629.71507156 Eh
Zero-point correction 0.394357 Eh
Thermal correction to Energy 0.419296 Eh
Thermal correction to Enthalpy 0.420240 Eh
Thermal correction to Gibbs Free Energy 0.337303 Eh
Sum of electronic and zero-point Energies -1629.320715 Eh
Sum of electronic and thermal Energies -1629.295775 Eh
Sum of electronic and thermal Enthalpies -1629.294831 Eh
Sum of electronic and thermal Free Energies -1629.377768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8408 0.5552 -3.7053 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3107 -159.8416 -178.5178 -10.6564 1.7116 12.2963

JOB |

Energies

Energy Value Units
SCF Done: -1629.71507156 Eh

Energy Value Units
HF -1629.7150716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8408 0.5552 -3.7053 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3107 -159.8416 -178.5178 -10.6564 1.7116 12.2963

JOB |

Energies

Energy Value Units
SCF Done: -1629.71507156 Eh

Energy Value Units
HF -1629.7150716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8408 0.5552 -3.7053 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3107 -159.8416 -178.5178 -10.6564 1.7116 12.2963

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.80047506 Eh

Energy Value Units
HF -1629.8004751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9629 0.4855 -3.7592 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1450 -160.1623 -177.9535 -10.2071 1.5335 12.3509

Report data Creative Commons License
This HTML file Creative Commons License