GENERAL INFO

Title: cyclopyrimorate_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375441
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: -1661.77622437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9223 -3.6805 -2.2024 6.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1668 -153.5286 -156.9172 -8.7431 -3.6051 4.2656

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Energies

Energy Value Units
SCF Done: -1661.77622437 Eh
Zero-point correction 0.369523 Eh
Thermal correction to Energy 0.393628 Eh
Thermal correction to Enthalpy 0.394572 Eh
Thermal correction to Gibbs Free Energy 0.313728 Eh
Sum of electronic and zero-point Energies -1661.406701 Eh
Sum of electronic and thermal Energies -1661.382596 Eh
Sum of electronic and thermal Enthalpies -1661.381652 Eh
Sum of electronic and thermal Free Energies -1661.462496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9223 -3.6805 -2.2024 6.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1668 -153.5286 -156.9172 -8.7431 -3.6051 4.2656

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Energies

Energy Value Units
SCF Done: -1661.77622437 Eh

Energy Value Units
HF -1661.7762244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9223 -3.6805 -2.2024 6.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1668 -153.5286 -156.9172 -8.7431 -3.6051 4.2656

JOB |

Energies

Energy Value Units
SCF Done: -1661.77622437 Eh

Energy Value Units
HF -1661.7762244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9223 -3.6805 -2.2024 6.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1668 -153.5286 -156.9172 -8.7431 -3.6051 4.2656

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1661.86573962 Eh

Energy Value Units
HF -1661.8657396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9874 -3.6953 -2.2497 6.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0305 -153.1499 -156.9072 -8.1276 -3.3668 4.4037

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