GENERAL INFO

Title: triadimefon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431802
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O2
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

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Energies

Energy Value Units
SCF Done: -1318.31406647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -6.0496 -1.1764 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7719 -131.8911 -121.5458 -13.4465 -5.2773 -8.8181

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Energies

Energy Value Units
SCF Done: -1318.31406647 Eh
Zero-point correction 0.283950 Eh
Thermal correction to Energy 0.303032 Eh
Thermal correction to Enthalpy 0.303976 Eh
Thermal correction to Gibbs Free Energy 0.232865 Eh
Sum of electronic and zero-point Energies -1318.030117 Eh
Sum of electronic and thermal Energies -1318.011035 Eh
Sum of electronic and thermal Enthalpies -1318.010091 Eh
Sum of electronic and thermal Free Energies -1318.081202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -6.0496 -1.1764 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7719 -131.8911 -121.5458 -13.4465 -5.2773 -8.8181

JOB |

Energies

Energy Value Units
SCF Done: -1318.31406647 Eh

Energy Value Units
HF -1318.3140665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -6.0496 -1.1764 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7719 -131.8911 -121.5458 -13.4465 -5.2773 -8.8181

JOB |

Energies

Energy Value Units
SCF Done: -1318.31406647 Eh

Energy Value Units
HF -1318.3140665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -6.0496 -1.1764 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7719 -131.8911 -121.5458 -13.4465 -5.2773 -8.8181

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1318.37720836 Eh

Energy Value Units
HF -1318.3772084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4990 -6.0162 -1.0991 6.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7658 -131.5038 -121.2089 -13.3920 -5.1853 -8.5956

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