GENERAL INFO

Title: mandipropamid_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399563
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22ClNO4
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: -1705.83076647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7685 1.8218 -6.1702 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9835 -163.8550 -166.0330 1.0753 -1.2659 -8.9103

JOB |

Energies

Energy Value Units
SCF Done: -1705.83076647 Eh
Zero-point correction 0.399883 Eh
Thermal correction to Energy 0.428220 Eh
Thermal correction to Enthalpy 0.429164 Eh
Thermal correction to Gibbs Free Energy 0.338567 Eh
Sum of electronic and zero-point Energies -1705.430884 Eh
Sum of electronic and thermal Energies -1705.402547 Eh
Sum of electronic and thermal Enthalpies -1705.401602 Eh
Sum of electronic and thermal Free Energies -1705.492199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7685 1.8218 -6.1702 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9835 -163.8550 -166.0330 1.0753 -1.2659 -8.9103

JOB |

Energies

Energy Value Units
SCF Done: -1705.83076647 Eh

Energy Value Units
HF -1705.8307665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7685 1.8218 -6.1702 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9835 -163.8550 -166.0330 1.0753 -1.2659 -8.9103

JOB |

Energies

Energy Value Units
SCF Done: -1705.83076647 Eh

Energy Value Units
HF -1705.8307665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7685 1.8218 -6.1702 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9835 -163.8550 -166.0330 1.0753 -1.2659 -8.9103

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.92048183 Eh

Energy Value Units
HF -1705.9204818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6293 1.8110 -6.0752 7.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4470 -163.9625 -166.1166 0.9888 -0.6149 -8.6958

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