GENERAL INFO

Title: pyrimorph_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399536
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H25ClN2O2
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: -1573.94397049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9514 -6.0870 2.3052 9.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9360 -171.7010 -178.8428 -17.0198 0.9668 -0.1414

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Energies

Energy Value Units
SCF Done: -1573.94397049 Eh
Zero-point correction 0.430270 Eh
Thermal correction to Energy 0.455190 Eh
Thermal correction to Enthalpy 0.456134 Eh
Thermal correction to Gibbs Free Energy 0.373309 Eh
Sum of electronic and zero-point Energies -1573.513700 Eh
Sum of electronic and thermal Energies -1573.488780 Eh
Sum of electronic and thermal Enthalpies -1573.487836 Eh
Sum of electronic and thermal Free Energies -1573.570661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9514 -6.0870 2.3052 9.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9360 -171.7010 -178.8428 -17.0198 0.9668 -0.1414

JOB |

Energies

Energy Value Units
SCF Done: -1573.94397049 Eh

Energy Value Units
HF -1573.9439705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9514 -6.0870 2.3052 9.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9360 -171.7010 -178.8428 -17.0198 0.9668 -0.1414

JOB |

Energies

Energy Value Units
SCF Done: -1573.94397049 Eh

Energy Value Units
HF -1573.9439705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9514 -6.0870 2.3052 9.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9360 -171.7010 -178.8428 -17.0198 0.9668 -0.1414

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.02239807 Eh

Energy Value Units
HF -1574.0223981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8145 -6.0133 2.3363 9.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2118 -170.9323 -178.3304 -16.9337 1.3301 -0.2794

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