GENERAL INFO

Title: pyribencarb_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423791
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H20ClN3O3
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: -1548.45527310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 1.4330 6.9764 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9790 -140.7843 -155.7603 -20.5142 1.2022 -6.8844

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Energies

Energy Value Units
SCF Done: -1548.45527310 Eh
Zero-point correction 0.356530 Eh
Thermal correction to Energy 0.381151 Eh
Thermal correction to Enthalpy 0.382096 Eh
Thermal correction to Gibbs Free Energy 0.299839 Eh
Sum of electronic and zero-point Energies -1548.098743 Eh
Sum of electronic and thermal Energies -1548.074122 Eh
Sum of electronic and thermal Enthalpies -1548.073178 Eh
Sum of electronic and thermal Free Energies -1548.155434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 1.4330 6.9764 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9790 -140.7843 -155.7603 -20.5141 1.2022 -6.8844

JOB |

Energies

Energy Value Units
SCF Done: -1548.45527310 Eh

Energy Value Units
HF -1548.4552731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 1.4330 6.9764 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9790 -140.7843 -155.7603 -20.5141 1.2022 -6.8844

JOB |

Energies

Energy Value Units
SCF Done: -1548.45527310 Eh

Energy Value Units
HF -1548.4552731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8029 1.4330 6.9764 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9790 -140.7843 -155.7603 -20.5141 1.2022 -6.8844

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1548.53401636 Eh

Energy Value Units
HF -1548.5340164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 1.4874 7.0060 7.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1537 -140.3868 -155.3168 -20.1171 1.2929 -7.1098

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