GENERAL INFO

Title: cyclopyrimorate_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375440
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1661.77594408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9395 -2.1465 4.0214 6.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2392 -156.4056 -156.9554 -4.2892 11.1410 -5.3976

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Energies

Energy Value Units
SCF Done: -1661.77594408 Eh
Zero-point correction 0.369703 Eh
Thermal correction to Energy 0.393772 Eh
Thermal correction to Enthalpy 0.394717 Eh
Thermal correction to Gibbs Free Energy 0.314049 Eh
Sum of electronic and zero-point Energies -1661.406241 Eh
Sum of electronic and thermal Energies -1661.382172 Eh
Sum of electronic and thermal Enthalpies -1661.381227 Eh
Sum of electronic and thermal Free Energies -1661.461895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9395 -2.1465 4.0214 6.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2392 -156.4056 -156.9554 -4.2892 11.1410 -5.3976

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Energies

Energy Value Units
SCF Done: -1661.77594408 Eh

Energy Value Units
HF -1661.7759441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9395 -2.1465 4.0214 6.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2392 -156.4056 -156.9554 -4.2892 11.1410 -5.3976

JOB |

Energies

Energy Value Units
SCF Done: -1661.77594408 Eh

Energy Value Units
HF -1661.7759441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9395 -2.1465 4.0214 6.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2392 -156.4056 -156.9554 -4.2892 11.1410 -5.3976

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1661.86544546 Eh

Energy Value Units
HF -1661.8654455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0029 -2.1457 4.0580 6.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0986 -156.1657 -156.8433 -3.8632 10.6477 -5.5639

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