GENERAL INFO

Title: mandipropamid_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271441
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: -1705.83092336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4438 1.0776 -6.2299 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1954 -166.1803 -163.8196 1.4771 -0.4420 -11.1753

JOB |

Energies

Energy Value Units
SCF Done: -1705.83092336 Eh
Zero-point correction 0.399622 Eh
Thermal correction to Energy 0.428000 Eh
Thermal correction to Enthalpy 0.428944 Eh
Thermal correction to Gibbs Free Energy 0.338956 Eh
Sum of electronic and zero-point Energies -1705.431301 Eh
Sum of electronic and thermal Energies -1705.402923 Eh
Sum of electronic and thermal Enthalpies -1705.401979 Eh
Sum of electronic and thermal Free Energies -1705.491967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4438 1.0776 -6.2299 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1954 -166.1803 -163.8196 1.4770 -0.4420 -11.1753

JOB |

Energies

Energy Value Units
SCF Done: -1705.83092336 Eh

Energy Value Units
HF -1705.8309234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4438 1.0776 -6.2299 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1954 -166.1803 -163.8196 1.4771 -0.4420 -11.1754

JOB |

Energies

Energy Value Units
SCF Done: -1705.83092336 Eh

Energy Value Units
HF -1705.8309234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4438 1.0776 -6.2299 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1954 -166.1803 -163.8196 1.4771 -0.4420 -11.1754

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.92063976 Eh

Energy Value Units
HF -1705.9206398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3257 1.0716 -6.1163 7.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6167 -166.1999 -163.8651 1.3877 0.3274 -10.9888

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