GENERAL INFO

Title: Benzoximate_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352393
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H18ClNO5
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: -1588.14288473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0735 -0.7285 0.0740 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0318 -158.7663 -132.3783 6.2528 -8.6689 0.2841

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Energies

Energy Value Units
SCF Done: -1588.14288473 Eh
Zero-point correction 0.330695 Eh
Thermal correction to Energy 0.355489 Eh
Thermal correction to Enthalpy 0.356433 Eh
Thermal correction to Gibbs Free Energy 0.272167 Eh
Sum of electronic and zero-point Energies -1587.812190 Eh
Sum of electronic and thermal Energies -1587.787396 Eh
Sum of electronic and thermal Enthalpies -1587.786452 Eh
Sum of electronic and thermal Free Energies -1587.870718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0735 -0.7285 0.0740 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0318 -158.7663 -132.3783 6.2528 -8.6689 0.2841

JOB |

Energies

Energy Value Units
SCF Done: -1588.14288473 Eh

Energy Value Units
HF -1588.1428847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0735 -0.7285 0.0740 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0318 -158.7663 -132.3783 6.2528 -8.6689 0.2841

JOB |

Energies

Energy Value Units
SCF Done: -1588.14288473 Eh

Energy Value Units
HF -1588.1428847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0735 -0.7285 0.0740 2.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0318 -158.7663 -132.3783 6.2528 -8.6689 0.2841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1588.22739884 Eh

Energy Value Units
HF -1588.2273988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8849 -0.7763 0.0089 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2070 -158.8083 -132.7248 6.3527 -8.5694 0.1974

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