GENERAL INFO

Title: dinoseb_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370229
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N2O5
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: -874.027329266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2328 -1.4264 0.7003 6.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8517 -125.6246 -97.9482 5.1526 -1.5793 1.1834

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Energies

Energy Value Units
SCF Done: -874.027329266 Eh
Zero-point correction 0.221514 Eh
Thermal correction to Energy 0.237373 Eh
Thermal correction to Enthalpy 0.238317 Eh
Thermal correction to Gibbs Free Energy 0.177023 Eh
Sum of electronic and zero-point Energies -873.805815 Eh
Sum of electronic and thermal Energies -873.789956 Eh
Sum of electronic and thermal Enthalpies -873.789012 Eh
Sum of electronic and thermal Free Energies -873.850306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2328 -1.4264 0.7003 6.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8517 -125.6246 -97.9482 5.1526 -1.5793 1.1834

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Energies

Energy Value Units
SCF Done: -874.027329266 Eh

Energy Value Units
HF -874.0273293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2328 -1.4264 0.7003 6.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8517 -125.6246 -97.9482 5.1526 -1.5793 1.1834

JOB |

Energies

Energy Value Units
SCF Done: -874.027329266 Eh

Energy Value Units
HF -874.0273293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2328 -1.4264 0.7003 6.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8517 -125.6246 -97.9482 5.1526 -1.5793 1.1834

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -874.086764201 Eh

Energy Value Units
HF -874.0867642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1681 -1.5039 0.6998 6.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8651 -124.1682 -97.5986 5.1601 -1.4875 1.1168

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