GENERAL INFO

Title: benazolin_ethyl_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378161
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClNO3S
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: -1564.33317799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3607 4.6619 3.3878 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7178 -122.9600 -107.5212 -4.7688 5.8504 0.8510

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Energies

Energy Value Units
SCF Done: -1564.33317799 Eh
Zero-point correction 0.196214 Eh
Thermal correction to Energy 0.212044 Eh
Thermal correction to Enthalpy 0.212988 Eh
Thermal correction to Gibbs Free Energy 0.150383 Eh
Sum of electronic and zero-point Energies -1564.136964 Eh
Sum of electronic and thermal Energies -1564.121134 Eh
Sum of electronic and thermal Enthalpies -1564.120190 Eh
Sum of electronic and thermal Free Energies -1564.182795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3607 4.6619 3.3878 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7178 -122.9600 -107.5212 -4.7688 5.8504 0.8510

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Energies

Energy Value Units
SCF Done: -1564.33317799 Eh

Energy Value Units
HF -1564.333178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3607 4.6619 3.3878 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7177 -122.9600 -107.5212 -4.7688 5.8504 0.8510

JOB |

Energies

Energy Value Units
SCF Done: -1564.33317799 Eh

Energy Value Units
HF -1564.333178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3607 4.6619 3.3878 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7177 -122.9600 -107.5212 -4.7688 5.8504 0.8510

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1564.39531418 Eh

Energy Value Units
HF -1564.3953142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4506 4.5792 3.3958 6.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6457 -122.5255 -107.0747 -4.5080 5.9895 0.6984

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