GENERAL INFO

Title: mandipropamid_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399564
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: -1705.83076642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7680 1.8210 -6.1699 7.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9852 -163.8606 -166.0271 1.0746 -1.2622 -8.9051

JOB |

Energies

Energy Value Units
SCF Done: -1705.83076642 Eh
Zero-point correction 0.399881 Eh
Thermal correction to Energy 0.428218 Eh
Thermal correction to Enthalpy 0.429162 Eh
Thermal correction to Gibbs Free Energy 0.338559 Eh
Sum of electronic and zero-point Energies -1705.430886 Eh
Sum of electronic and thermal Energies -1705.402548 Eh
Sum of electronic and thermal Enthalpies -1705.401604 Eh
Sum of electronic and thermal Free Energies -1705.492207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7680 1.8210 -6.1699 7.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9852 -163.8606 -166.0271 1.0746 -1.2622 -8.9051

JOB |

Energies

Energy Value Units
SCF Done: -1705.83076642 Eh

Energy Value Units
HF -1705.8307664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7680 1.8210 -6.1699 7.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9852 -163.8606 -166.0271 1.0746 -1.2622 -8.9051

JOB |

Energies

Energy Value Units
SCF Done: -1705.83076642 Eh

Energy Value Units
HF -1705.8307664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7680 1.8210 -6.1699 7.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9852 -163.8606 -166.0271 1.0746 -1.2622 -8.9051

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.92048146 Eh

Energy Value Units
HF -1705.9204815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6288 1.8102 -6.0749 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4487 -163.9680 -166.1109 0.9881 -0.6113 -8.6907

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