GENERAL INFO

Title: pyrimorph_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399539
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: -1573.94569437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1855 -1.5481 -2.9860 5.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9873 -198.3800 -169.5772 7.4333 -2.4460 15.9303

JOB |

Energies

Energy Value Units
SCF Done: -1573.94569437 Eh
Zero-point correction 0.430212 Eh
Thermal correction to Energy 0.455092 Eh
Thermal correction to Enthalpy 0.456036 Eh
Thermal correction to Gibbs Free Energy 0.374179 Eh
Sum of electronic and zero-point Energies -1573.515482 Eh
Sum of electronic and thermal Energies -1573.490602 Eh
Sum of electronic and thermal Enthalpies -1573.489658 Eh
Sum of electronic and thermal Free Energies -1573.571515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1855 -1.5481 -2.9860 5.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9873 -198.3800 -169.5772 7.4333 -2.4460 15.9303

JOB |

Energies

Energy Value Units
SCF Done: -1573.94569437 Eh

Energy Value Units
HF -1573.9456944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1855 -1.5481 -2.9860 5.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9873 -198.3800 -169.5772 7.4333 -2.4460 15.9303

JOB |

Energies

Energy Value Units
SCF Done: -1573.94569437 Eh

Energy Value Units
HF -1573.9456944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1855 -1.5481 -2.9860 5.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9873 -198.3800 -169.5772 7.4333 -2.4460 15.9303

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.02410918 Eh

Energy Value Units
HF -1574.0241092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0780 -1.4614 -3.0005 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2649 -197.6214 -169.1941 7.0499 -1.9421 15.7797

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