GENERAL INFO

Title: quinmerac_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244821
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8ClNO2
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: -1089.64338084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8377 3.7272 2.3164 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7906 -81.3071 -100.7681 -2.5549 5.4180 -6.8151

JOB |

Energies

Energy Value Units
SCF Done: -1089.64338084 Eh
Zero-point correction 0.166691 Eh
Thermal correction to Energy 0.179622 Eh
Thermal correction to Enthalpy 0.180566 Eh
Thermal correction to Gibbs Free Energy 0.125897 Eh
Sum of electronic and zero-point Energies -1089.476690 Eh
Sum of electronic and thermal Energies -1089.463759 Eh
Sum of electronic and thermal Enthalpies -1089.462815 Eh
Sum of electronic and thermal Free Energies -1089.517483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8377 3.7272 2.3164 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7905 -81.3071 -100.7681 -2.5549 5.4180 -6.8151

JOB |

Energies

Energy Value Units
SCF Done: -1089.64338084 Eh

Energy Value Units
HF -1089.6433808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8377 3.7272 2.3164 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7906 -81.3071 -100.7681 -2.5549 5.4180 -6.8151

JOB |

Energies

Energy Value Units
SCF Done: -1089.64338084 Eh

Energy Value Units
HF -1089.6433808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8377 3.7272 2.3164 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7906 -81.3071 -100.7681 -2.5549 5.4180 -6.8151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1089.69166755 Eh

Energy Value Units
HF -1089.6916676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8116 3.6838 2.3665 7.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9378 -81.3678 -100.1279 -2.4500 5.4718 -6.8702

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