GENERAL INFO

Title: pyrimorph_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399538
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: -1573.94615486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7127 -2.4931 5.3009 8.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7498 -175.0071 -183.3888 11.3289 0.0345 -9.1049

JOB |

Energies

Energy Value Units
SCF Done: -1573.94615486 Eh
Zero-point correction 0.430409 Eh
Thermal correction to Energy 0.455226 Eh
Thermal correction to Enthalpy 0.456170 Eh
Thermal correction to Gibbs Free Energy 0.374707 Eh
Sum of electronic and zero-point Energies -1573.515746 Eh
Sum of electronic and thermal Energies -1573.490929 Eh
Sum of electronic and thermal Enthalpies -1573.489985 Eh
Sum of electronic and thermal Free Energies -1573.571448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7127 -2.4931 5.3009 8.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7498 -175.0071 -183.3888 11.3289 0.0345 -9.1049

JOB |

Energies

Energy Value Units
SCF Done: -1573.94615486 Eh

Energy Value Units
HF -1573.9461549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7127 -2.4931 5.3009 8.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7498 -175.0071 -183.3888 11.3289 0.0345 -9.1049

JOB |

Energies

Energy Value Units
SCF Done: -1573.94615486 Eh

Energy Value Units
HF -1573.9461549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7127 -2.4931 5.3009 8.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7498 -175.0071 -183.3888 11.3289 0.0345 -9.1049

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.02463662 Eh

Energy Value Units
HF -1574.0246366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5701 -2.4304 5.3155 8.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9554 -174.4733 -182.7786 11.1583 -0.5298 -9.0875

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