GENERAL INFO

Title: cumyluron_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379862
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: -1304.53865672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9689 4.7774 -0.8294 4.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2479 -147.4683 -128.2149 -1.5001 -8.0012 0.1997

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Energies

Energy Value Units
SCF Done: -1304.53865672 Eh
Zero-point correction 0.328599 Eh
Thermal correction to Energy 0.348069 Eh
Thermal correction to Enthalpy 0.349013 Eh
Thermal correction to Gibbs Free Energy 0.278833 Eh
Sum of electronic and zero-point Energies -1304.210058 Eh
Sum of electronic and thermal Energies -1304.190588 Eh
Sum of electronic and thermal Enthalpies -1304.189643 Eh
Sum of electronic and thermal Free Energies -1304.259823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9689 4.7774 -0.8294 4.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2479 -147.4683 -128.2149 -1.5001 -8.0012 0.1997

JOB |

Energies

Energy Value Units
SCF Done: -1304.53865672 Eh

Energy Value Units
HF -1304.5386567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9689 4.7774 -0.8294 4.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2479 -147.4683 -128.2149 -1.5001 -8.0012 0.1997

JOB |

Energies

Energy Value Units
SCF Done: -1304.53865672 Eh

Energy Value Units
HF -1304.5386567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9689 4.7774 -0.8294 4.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2479 -147.4683 -128.2149 -1.5001 -8.0012 0.1997

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1304.59984259 Eh

Energy Value Units
HF -1304.5998426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 4.7113 -0.7969 4.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0936 -147.2191 -128.0740 -1.5390 -7.7323 0.0269

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