GENERAL INFO

Title: pyrimorph_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399537
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: -1573.94569432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1868 -1.5384 2.9800 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9936 -198.4329 -169.5483 -7.4118 -2.4693 -15.9166

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Energies

Energy Value Units
SCF Done: -1573.94569432 Eh
Zero-point correction 0.430207 Eh
Thermal correction to Energy 0.455090 Eh
Thermal correction to Enthalpy 0.456034 Eh
Thermal correction to Gibbs Free Energy 0.374160 Eh
Sum of electronic and zero-point Energies -1573.515488 Eh
Sum of electronic and thermal Energies -1573.490605 Eh
Sum of electronic and thermal Enthalpies -1573.489660 Eh
Sum of electronic and thermal Free Energies -1573.571534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1868 -1.5384 2.9800 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9936 -198.4329 -169.5483 -7.4118 -2.4693 -15.9166

JOB |

Energies

Energy Value Units
SCF Done: -1573.94569432 Eh

Energy Value Units
HF -1573.9456943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1868 -1.5384 2.9800 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9936 -198.4329 -169.5483 -7.4118 -2.4693 -15.9166

JOB |

Energies

Energy Value Units
SCF Done: -1573.94569432 Eh

Energy Value Units
HF -1573.9456943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1868 -1.5384 2.9800 5.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9936 -198.4329 -169.5483 -7.4118 -2.4693 -15.9166

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1574.02410842 Eh

Energy Value Units
HF -1574.0241084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0793 -1.4517 2.9944 5.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2704 -197.6743 -169.1657 -7.0287 -1.9651 -15.7661

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