GENERAL INFO

Title: monuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403104
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11ClN2O
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: -994.742740197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7429 6.1352 0.0026 8.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1981 -79.7519 -88.1339 11.4649 0.0097 -0.0127

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Energies

Energy Value Units
SCF Done: -994.742740197 Eh
Zero-point correction 0.189844 Eh
Thermal correction to Energy 0.201472 Eh
Thermal correction to Enthalpy 0.202417 Eh
Thermal correction to Gibbs Free Energy 0.150803 Eh
Sum of electronic and zero-point Energies -994.552896 Eh
Sum of electronic and thermal Energies -994.541268 Eh
Sum of electronic and thermal Enthalpies -994.540324 Eh
Sum of electronic and thermal Free Energies -994.591937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7429 6.1352 0.0026 8.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1981 -79.7519 -88.1339 11.4649 0.0097 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -994.742740197 Eh

Energy Value Units
HF -994.7427402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7429 6.1352 0.0026 8.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1981 -79.7519 -88.1339 11.4649 0.0097 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -994.742740197 Eh

Energy Value Units
HF -994.7427402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7429 6.1352 0.0026 8.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1981 -79.7519 -88.1339 11.4649 0.0097 -0.0127

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -994.784790797 Eh

Energy Value Units
HF -994.7847908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7544 6.0383 0.0026 8.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5583 -79.7912 -87.6714 11.2760 0.0095 -0.0124

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