GENERAL INFO

Title: cyclopyrimorate_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375442
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: -1661.77401914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9075 -1.0752 3.4210 6.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1973 -158.1858 -157.8890 15.9943 -4.3310 8.4822

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Energies

Energy Value Units
SCF Done: -1661.77401914 Eh
Zero-point correction 0.368998 Eh
Thermal correction to Energy 0.393448 Eh
Thermal correction to Enthalpy 0.394392 Eh
Thermal correction to Gibbs Free Energy 0.310900 Eh
Sum of electronic and zero-point Energies -1661.405021 Eh
Sum of electronic and thermal Energies -1661.380572 Eh
Sum of electronic and thermal Enthalpies -1661.379627 Eh
Sum of electronic and thermal Free Energies -1661.463119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9075 -1.0752 3.4210 6.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1973 -158.1858 -157.8889 15.9943 -4.3310 8.4822

JOB |

Energies

Energy Value Units
SCF Done: -1661.77401914 Eh

Energy Value Units
HF -1661.7740191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9075 -1.0752 3.4210 6.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1973 -158.1858 -157.8890 15.9943 -4.3310 8.4822

JOB |

Energies

Energy Value Units
SCF Done: -1661.77401914 Eh

Energy Value Units
HF -1661.7740191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9075 -1.0752 3.4210 6.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1973 -158.1858 -157.8890 15.9943 -4.3310 8.4822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1661.86353627 Eh

Energy Value Units
HF -1661.8635363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9705 -1.1376 3.4547 6.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6872 -158.2557 -157.8620 15.4682 -3.9068 8.3322

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