GENERAL INFO

Title: cyclopyrimorate_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375435
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H20ClN3O4
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: -1661.77385913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9439 -2.5616 4.7579 7.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1475 -156.7001 -156.9834 -5.7552 12.5697 -5.3907

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Energies

Energy Value Units
SCF Done: -1661.77385913 Eh
Zero-point correction 0.370039 Eh
Thermal correction to Energy 0.393992 Eh
Thermal correction to Enthalpy 0.394936 Eh
Thermal correction to Gibbs Free Energy 0.314635 Eh
Sum of electronic and zero-point Energies -1661.403821 Eh
Sum of electronic and thermal Energies -1661.379867 Eh
Sum of electronic and thermal Enthalpies -1661.378923 Eh
Sum of electronic and thermal Free Energies -1661.459224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9439 -2.5616 4.7579 7.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1475 -156.7001 -156.9834 -5.7552 12.5697 -5.3907

JOB |

Energies

Energy Value Units
SCF Done: -1661.77385913 Eh

Energy Value Units
HF -1661.7738591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9439 -2.5616 4.7579 7.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1475 -156.7001 -156.9834 -5.7552 12.5697 -5.3907

JOB |

Energies

Energy Value Units
SCF Done: -1661.77385913 Eh

Energy Value Units
HF -1661.7738591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9439 -2.5616 4.7579 7.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1475 -156.7001 -156.9834 -5.7552 12.5697 -5.3907

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1661.86291748 Eh

Energy Value Units
HF -1661.8629175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0172 -2.5693 4.8035 7.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1218 -156.4296 -156.8677 -5.3543 12.0953 -5.5961

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