GENERAL INFO

Title: carpropamid_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400275
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2093.34406551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 3.3120 -2.8663 5.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5047 -141.8005 -139.9030 2.8915 -1.6811 -8.5261

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Energies

Energy Value Units
SCF Done: -2093.34406551 Eh
Zero-point correction 0.301314 Eh
Thermal correction to Energy 0.322430 Eh
Thermal correction to Enthalpy 0.323375 Eh
Thermal correction to Gibbs Free Energy 0.248830 Eh
Sum of electronic and zero-point Energies -2093.042751 Eh
Sum of electronic and thermal Energies -2093.021635 Eh
Sum of electronic and thermal Enthalpies -2093.020691 Eh
Sum of electronic and thermal Free Energies -2093.095236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 3.3120 -2.8663 5.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5047 -141.8005 -139.9030 2.8915 -1.6811 -8.5261

JOB |

Energies

Energy Value Units
SCF Done: -2093.34406551 Eh

Energy Value Units
HF -2093.3440655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 3.3120 -2.8663 5.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5047 -141.8005 -139.9030 2.8915 -1.6811 -8.5261

JOB |

Energies

Energy Value Units
SCF Done: -2093.34406551 Eh

Energy Value Units
HF -2093.3440655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1777 3.3120 -2.8663 5.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5047 -141.8005 -139.9030 2.8915 -1.6811 -8.5261

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2093.40438672 Eh

Energy Value Units
HF -2093.4043867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1631 3.2615 -2.8612 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3800 -141.3783 -139.7022 3.0618 -1.7452 -8.4846

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