GENERAL INFO

Title: myclobutanil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432097
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17ClN4
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: -1261.31089328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0023 0.6213 -0.4101 1.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4198 -141.5509 -132.7374 -4.3099 16.0188 11.8676

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Energies

Energy Value Units
SCF Done: -1261.31089328 Eh
Zero-point correction 0.298953 Eh
Thermal correction to Energy 0.317975 Eh
Thermal correction to Enthalpy 0.318919 Eh
Thermal correction to Gibbs Free Energy 0.248765 Eh
Sum of electronic and zero-point Energies -1261.011940 Eh
Sum of electronic and thermal Energies -1260.992919 Eh
Sum of electronic and thermal Enthalpies -1260.991974 Eh
Sum of electronic and thermal Free Energies -1261.062129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0023 0.6213 -0.4101 1.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4198 -141.5509 -132.7374 -4.3099 16.0188 11.8676

JOB |

Energies

Energy Value Units
SCF Done: -1261.31089328 Eh

Energy Value Units
HF -1261.3108933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0023 0.6213 -0.4101 1.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4198 -141.5509 -132.7374 -4.3099 16.0188 11.8676

JOB |

Energies

Energy Value Units
SCF Done: -1261.31089328 Eh

Energy Value Units
HF -1261.3108933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0023 0.6213 -0.4101 1.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4198 -141.5509 -132.7374 -4.3099 16.0188 11.8676

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1261.36882693 Eh

Energy Value Units
HF -1261.3688269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9802 0.6513 -0.4613 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1191 -140.9945 -132.7540 -4.2559 15.9540 11.7936

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