GENERAL INFO

Title: pyribencarb_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423792
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

JOB |

Energies

Energy Value Units
SCF Done: -1548.45527319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 1.4327 6.9757 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9734 -140.8101 -155.7740 -20.5154 1.2035 -6.8732

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Energies

Energy Value Units
SCF Done: -1548.45527319 Eh
Zero-point correction 0.356535 Eh
Thermal correction to Energy 0.381157 Eh
Thermal correction to Enthalpy 0.382101 Eh
Thermal correction to Gibbs Free Energy 0.299839 Eh
Sum of electronic and zero-point Energies -1548.098738 Eh
Sum of electronic and thermal Energies -1548.074117 Eh
Sum of electronic and thermal Enthalpies -1548.073172 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
0.8001 1.4327 6.9757 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9734 -140.8101 -155.7740 -20.5154 1.2035 -6.8732

JOB |

Energies

Energy Value Units
SCF Done: -1548.45527319 Eh

Energy Value Units
HF -1548.4552732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 1.4327 6.9757 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9734 -140.8101 -155.7740 -20.5154 1.2035 -6.8732

JOB |

Energies

Energy Value Units
SCF Done: -1548.45527319 Eh

Energy Value Units
HF -1548.4552732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 1.4327 6.9757 7.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9734 -140.8101 -155.7740 -20.5154 1.2035 -6.8732

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1548.53401792 Eh

Energy Value Units
HF -1548.5340179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8283 1.4871 7.0053 7.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1481 -140.4116 -155.3303 -20.1183 1.2945 -7.0990

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