GENERAL INFO

Title: nuarimol_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432067
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12ClFN2O
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: -1400.11221811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 -5.7254 -2.4629 6.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9673 -129.3780 -133.5145 16.1613 -3.6570 0.7503

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Energies

Energy Value Units
SCF Done: -1400.11221811 Eh
Zero-point correction 0.252850 Eh
Thermal correction to Energy 0.270491 Eh
Thermal correction to Enthalpy 0.271435 Eh
Thermal correction to Gibbs Free Energy 0.206307 Eh
Sum of electronic and zero-point Energies -1399.859368 Eh
Sum of electronic and thermal Energies -1399.841727 Eh
Sum of electronic and thermal Enthalpies -1399.840783 Eh
Sum of electronic and thermal Free Energies -1399.905911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 -5.7254 -2.4629 6.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9673 -129.3780 -133.5145 16.1613 -3.6570 0.7503

JOB |

Energies

Energy Value Units
SCF Done: -1400.11221811 Eh

Energy Value Units
HF -1400.1122181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 -5.7254 -2.4629 6.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9673 -129.3780 -133.5145 16.1613 -3.6570 0.7503

JOB |

Energies

Energy Value Units
SCF Done: -1400.11221811 Eh

Energy Value Units
HF -1400.1122181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 -5.7254 -2.4629 6.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9673 -129.3780 -133.5145 16.1613 -3.6570 0.7503

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.17985399 Eh

Energy Value Units
HF -1400.179854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 -5.6035 -2.4607 6.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7459 -129.2621 -133.0696 15.7030 -3.4385 0.7166

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