GENERAL INFO

Title: cyclopyrimorate_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293397
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: -1661.77437622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4111 0.1598 -2.1529 6.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8527 -153.2440 -156.8707 -13.3571 -1.9701 -3.7230

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Energies

Energy Value Units
SCF Done: -1661.77437622 Eh
Zero-point correction 0.369001 Eh
Thermal correction to Energy 0.393434 Eh
Thermal correction to Enthalpy 0.394379 Eh
Thermal correction to Gibbs Free Energy 0.311143 Eh
Sum of electronic and zero-point Energies -1661.405375 Eh
Sum of electronic and thermal Energies -1661.380942 Eh
Sum of electronic and thermal Enthalpies -1661.379998 Eh
Sum of electronic and thermal Free Energies -1661.463233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4111 0.1598 -2.1529 6.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8527 -153.2440 -156.8707 -13.3571 -1.9701 -3.7230

JOB |

Energies

Energy Value Units
SCF Done: -1661.77437622 Eh

Energy Value Units
HF -1661.7743762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4111 0.1598 -2.1529 6.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8527 -153.2440 -156.8707 -13.3571 -1.9701 -3.7230

JOB |

Energies

Energy Value Units
SCF Done: -1661.77437622 Eh

Energy Value Units
HF -1661.7743762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4111 0.1598 -2.1529 6.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8527 -153.2440 -156.8707 -13.3571 -1.9701 -3.7230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1661.86388632 Eh

Energy Value Units
HF -1661.8638863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4794 0.1146 -2.2026 6.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1803 -153.4128 -156.8861 -13.0642 -1.6181 -3.7316

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