GENERAL INFO

Title: mandipropamid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399566
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: -1705.83136286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3138 2.2134 -5.9031 6.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9293 -165.6301 -166.4089 9.3306 -1.3974 -5.7713

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Energies

Energy Value Units
SCF Done: -1705.83136286 Eh
Zero-point correction 0.400068 Eh
Thermal correction to Energy 0.428247 Eh
Thermal correction to Enthalpy 0.429192 Eh
Thermal correction to Gibbs Free Energy 0.339805 Eh
Sum of electronic and zero-point Energies -1705.431295 Eh
Sum of electronic and thermal Energies -1705.403115 Eh
Sum of electronic and thermal Enthalpies -1705.402171 Eh
Sum of electronic and thermal Free Energies -1705.491558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3138 2.2134 -5.9031 6.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9293 -165.6301 -166.4089 9.3306 -1.3974 -5.7713

JOB |

Energies

Energy Value Units
SCF Done: -1705.83136286 Eh

Energy Value Units
HF -1705.8313629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3138 2.2134 -5.9031 6.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9293 -165.6301 -166.4089 9.3306 -1.3974 -5.7713

JOB |

Energies

Energy Value Units
SCF Done: -1705.83136286 Eh

Energy Value Units
HF -1705.8313629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3138 2.2134 -5.9031 6.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9293 -165.6301 -166.4089 9.3306 -1.3974 -5.7713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.92099600 Eh

Energy Value Units
HF -1705.920996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1704 2.1730 -5.8040 6.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3261 -165.6751 -166.3762 9.0367 -0.7093 -5.6513

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