GENERAL INFO

Title: diclomezine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402586
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H8Cl2N2O
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: -1529.35975854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8353 1.4524 0.8727 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7955 -103.6450 -107.0101 2.6170 1.4415 3.5454

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Energies

Energy Value Units
SCF Done: -1529.35975854 Eh
Zero-point correction 0.170397 Eh
Thermal correction to Energy 0.184253 Eh
Thermal correction to Enthalpy 0.185197 Eh
Thermal correction to Gibbs Free Energy 0.128472 Eh
Sum of electronic and zero-point Energies -1529.189362 Eh
Sum of electronic and thermal Energies -1529.175506 Eh
Sum of electronic and thermal Enthalpies -1529.174562 Eh
Sum of electronic and thermal Free Energies -1529.231287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8353 1.4524 0.8727 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7955 -103.6450 -107.0101 2.6170 1.4415 3.5454

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Energies

Energy Value Units
SCF Done: -1529.35975854 Eh

Energy Value Units
HF -1529.3597585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8353 1.4524 0.8727 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7955 -103.6450 -107.0101 2.6170 1.4415 3.5454

JOB |

Energies

Energy Value Units
SCF Done: -1529.35975854 Eh

Energy Value Units
HF -1529.3597585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8353 1.4524 0.8727 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7955 -103.6450 -107.0101 2.6170 1.4415 3.5454

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1529.41228096 Eh

Energy Value Units
HF -1529.412281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8016 1.4295 0.8523 4.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4500 -103.5278 -106.4474 2.5209 1.4132 3.5253

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