GENERAL INFO

Title: cyclopyrimorate_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375444
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

JOB |

Energies

Energy Value Units
SCF Done: -1661.77543805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 -2.2675 3.7615 6.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2429 -155.8452 -158.5435 5.6200 -13.4346 -3.3863

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Energies

Energy Value Units
SCF Done: -1661.77543805 Eh
Zero-point correction 0.369326 Eh
Thermal correction to Energy 0.393497 Eh
Thermal correction to Enthalpy 0.394441 Eh
Thermal correction to Gibbs Free Energy 0.313534 Eh
Sum of electronic and zero-point Energies -1661.406112 Eh
Sum of electronic and thermal Energies -1661.381941 Eh
Sum of electronic and thermal Enthalpies -1661.380997 Eh
Sum of electronic and thermal Free Energies -1661.461904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 -2.2675 3.7615 6.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2429 -155.8452 -158.5435 5.6200 -13.4346 -3.3863

JOB |

Energies

Energy Value Units
SCF Done: -1661.77543805 Eh

Energy Value Units
HF -1661.775438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 -2.2675 3.7615 6.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2429 -155.8452 -158.5435 5.6200 -13.4346 -3.3863

JOB |

Energies

Energy Value Units
SCF Done: -1661.77543805 Eh

Energy Value Units
HF -1661.775438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 -2.2675 3.7615 6.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2429 -155.8452 -158.5435 5.6200 -13.4346 -3.3863

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1661.86510380 Eh

Energy Value Units
HF -1661.8651038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3105 -2.2608 3.7997 6.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1229 -155.6389 -158.3578 5.0944 -12.8790 -3.6250

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