GENERAL INFO

Title: etobenzanid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379819
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO3
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: -1819.91838330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7884 -1.0656 -2.8040 4.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7634 -144.9195 -145.9826 15.6404 2.2481 -3.0952

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Energies

Energy Value Units
SCF Done: -1819.91838330 Eh
Zero-point correction 0.282084 Eh
Thermal correction to Energy 0.302866 Eh
Thermal correction to Enthalpy 0.303811 Eh
Thermal correction to Gibbs Free Energy 0.227506 Eh
Sum of electronic and zero-point Energies -1819.636299 Eh
Sum of electronic and thermal Energies -1819.615517 Eh
Sum of electronic and thermal Enthalpies -1819.614573 Eh
Sum of electronic and thermal Free Energies -1819.690877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7884 -1.0656 -2.8040 4.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7634 -144.9196 -145.9826 15.6404 2.2481 -3.0952

JOB |

Energies

Energy Value Units
SCF Done: -1819.91838330 Eh

Energy Value Units
HF -1819.9183833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7884 -1.0656 -2.8040 4.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7634 -144.9195 -145.9826 15.6404 2.2481 -3.0952

JOB |

Energies

Energy Value Units
SCF Done: -1819.91838330 Eh

Energy Value Units
HF -1819.9183833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7884 -1.0656 -2.8040 4.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7634 -144.9195 -145.9826 15.6404 2.2481 -3.0952

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1819.99204603 Eh

Energy Value Units
HF -1819.992046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8289 -1.0702 -2.7573 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7880 -144.7436 -145.2368 15.2789 2.1363 -3.1736

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