GENERAL INFO

Title: dimethomorph_E_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399631
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: -1629.70948084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 -0.9173 -4.7039 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8883 -161.1119 -176.0243 7.9866 6.8292 19.2567

JOB |

Energies

Energy Value Units
SCF Done: -1629.70948084 Eh
Zero-point correction 0.394359 Eh
Thermal correction to Energy 0.419342 Eh
Thermal correction to Enthalpy 0.420287 Eh
Thermal correction to Gibbs Free Energy 0.336872 Eh
Sum of electronic and zero-point Energies -1629.315122 Eh
Sum of electronic and thermal Energies -1629.290138 Eh
Sum of electronic and thermal Enthalpies -1629.289194 Eh
Sum of electronic and thermal Free Energies -1629.372609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 -0.9173 -4.7039 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8883 -161.1119 -176.0242 7.9866 6.8292 19.2567

JOB |

Energies

Energy Value Units
SCF Done: -1629.70948084 Eh

Energy Value Units
HF -1629.7094808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 -0.9173 -4.7039 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8883 -161.1119 -176.0242 7.9866 6.8292 19.2567

JOB |

Energies

Energy Value Units
SCF Done: -1629.70948084 Eh

Energy Value Units
HF -1629.7094808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 -0.9173 -4.7039 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8883 -161.1119 -176.0242 7.9866 6.8292 19.2567

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.79411881 Eh

Energy Value Units
HF -1629.7941188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4511 -0.7960 -4.6976 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5591 -161.4943 -175.6255 7.2147 6.1580 19.0392

Report data Creative Commons License
This HTML file Creative Commons License