GENERAL INFO

Title: carpropamid_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400271
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18Cl3NO
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: -2093.33409522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 3.5513 -3.4352 6.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7747 -139.2357 -141.2099 2.5092 -3.2142 -8.3452

JOB |

Energies

Energy Value Units
SCF Done: -2093.33409522 Eh
Zero-point correction 0.301119 Eh
Thermal correction to Energy 0.322224 Eh
Thermal correction to Enthalpy 0.323168 Eh
Thermal correction to Gibbs Free Energy 0.249076 Eh
Sum of electronic and zero-point Energies -2093.032976 Eh
Sum of electronic and thermal Energies -2093.011871 Eh
Sum of electronic and thermal Enthalpies -2093.010927 Eh
Sum of electronic and thermal Free Energies -2093.085019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 3.5513 -3.4352 6.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7747 -139.2357 -141.2099 2.5092 -3.2142 -8.3452

JOB |

Energies

Energy Value Units
SCF Done: -2093.33409522 Eh

Energy Value Units
HF -2093.3340952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 3.5513 -3.4352 6.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7747 -139.2357 -141.2099 2.5092 -3.2142 -8.3452

JOB |

Energies

Energy Value Units
SCF Done: -2093.33409522 Eh

Energy Value Units
HF -2093.3340952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6020 3.5513 -3.4352 6.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7747 -139.2357 -141.2099 2.5092 -3.2142 -8.3452

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2093.39434404 Eh

Energy Value Units
HF -2093.394344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5986 3.5108 -3.4450 6.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6823 -138.9001 -140.9215 2.7098 -3.2867 -8.3303

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