GENERAL INFO

Title: cumyluron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379864
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19ClN2O
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: -1304.53865678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9695 4.7782 -0.8289 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2478 -147.4687 -128.2156 1.5007 8.0056 0.1966

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Energies

Energy Value Units
SCF Done: -1304.53865678 Eh
Zero-point correction 0.328596 Eh
Thermal correction to Energy 0.348065 Eh
Thermal correction to Enthalpy 0.349010 Eh
Thermal correction to Gibbs Free Energy 0.278841 Eh
Sum of electronic and zero-point Energies -1304.210061 Eh
Sum of electronic and thermal Energies -1304.190591 Eh
Sum of electronic and thermal Enthalpies -1304.189647 Eh
Sum of electronic and thermal Free Energies -1304.259816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9695 4.7782 -0.8289 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2478 -147.4687 -128.2156 1.5007 8.0056 0.1966

JOB |

Energies

Energy Value Units
SCF Done: -1304.53865678 Eh

Energy Value Units
HF -1304.5386568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9695 4.7782 -0.8289 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2478 -147.4687 -128.2156 1.5007 8.0056 0.1966

JOB |

Energies

Energy Value Units
SCF Done: -1304.53865678 Eh

Energy Value Units
HF -1304.5386568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9695 4.7782 -0.8289 4.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2478 -147.4687 -128.2156 1.5007 8.0056 0.1966

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1304.59984106 Eh

Energy Value Units
HF -1304.5998411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9804 4.7121 -0.7964 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0933 -147.2193 -128.0748 1.5398 7.7367 0.0237

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