GENERAL INFO

Title: cumyluron_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379860
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: -1304.53865679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9714 4.7778 -0.8295 4.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2508 -147.4672 -128.2113 1.4978 8.0046 0.1927

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Energies

Energy Value Units
SCF Done: -1304.53865679 Eh
Zero-point correction 0.328593 Eh
Thermal correction to Energy 0.348064 Eh
Thermal correction to Enthalpy 0.349008 Eh
Thermal correction to Gibbs Free Energy 0.278844 Eh
Sum of electronic and zero-point Energies -1304.210063 Eh
Sum of electronic and thermal Energies -1304.190593 Eh
Sum of electronic and thermal Enthalpies -1304.189649 Eh
Sum of electronic and thermal Free Energies -1304.259813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9714 4.7778 -0.8295 4.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2508 -147.4672 -128.2113 1.4978 8.0046 0.1927

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Energies

Energy Value Units
SCF Done: -1304.53865679 Eh

Energy Value Units
HF -1304.5386568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9714 4.7778 -0.8295 4.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2508 -147.4672 -128.2113 1.4978 8.0046 0.1927

JOB |

Energies

Energy Value Units
SCF Done: -1304.53865679 Eh

Energy Value Units
HF -1304.5386568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9714 4.7778 -0.8295 4.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2508 -147.4672 -128.2113 1.4978 8.0046 0.1927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1304.59984105 Eh

Energy Value Units
HF -1304.599841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9823 4.7117 -0.7970 4.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0962 -147.2180 -128.0706 1.5367 7.7356 0.0200

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