GENERAL INFO

Title: mandipropamid_CONF377_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399565
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: -1705.82937926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1005 -4.4017 -3.0136 8.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5530 -164.1554 -162.2798 9.7020 -4.4927 10.3559

JOB |

Energies

Energy Value Units
SCF Done: -1705.82937926 Eh
Zero-point correction 0.399822 Eh
Thermal correction to Energy 0.428132 Eh
Thermal correction to Enthalpy 0.429076 Eh
Thermal correction to Gibbs Free Energy 0.338021 Eh
Sum of electronic and zero-point Energies -1705.429557 Eh
Sum of electronic and thermal Energies -1705.401247 Eh
Sum of electronic and thermal Enthalpies -1705.400303 Eh
Sum of electronic and thermal Free Energies -1705.491358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1005 -4.4017 -3.0136 8.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5530 -164.1554 -162.2798 9.7020 -4.4927 10.3559

JOB |

Energies

Energy Value Units
SCF Done: -1705.82937927 Eh

Energy Value Units
HF -1705.8293793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1005 -4.4017 -3.0136 8.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5530 -164.1554 -162.2798 9.7020 -4.4927 10.3559

JOB |

Energies

Energy Value Units
SCF Done: -1705.82937926 Eh

Energy Value Units
HF -1705.8293793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1005 -4.4017 -3.0136 8.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5530 -164.1554 -162.2798 9.7020 -4.4927 10.3559

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.91875991 Eh

Energy Value Units
HF -1705.9187599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8745 -4.3260 -3.0492 7.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2389 -164.1800 -162.2692 8.9578 -4.6139 10.3269

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