GENERAL INFO

Title: pyribenzoxim_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431007
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C32H27N5O8
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: -2111.84695318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7977 -1.3053 -0.4491 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2838 -238.0377 -234.4901 13.7668 -19.3650 1.7136

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Energies

Energy Value Units
SCF Done: -2111.84695318 Eh
Zero-point correction 0.548465 Eh
Thermal correction to Energy 0.587906 Eh
Thermal correction to Enthalpy 0.588850 Eh
Thermal correction to Gibbs Free Energy 0.474219 Eh
Sum of electronic and zero-point Energies -2111.298488 Eh
Sum of electronic and thermal Energies -2111.259047 Eh
Sum of electronic and thermal Enthalpies -2111.258103 Eh
Sum of electronic and thermal Free Energies -2111.372734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7977 -1.3053 -0.4491 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2837 -238.0377 -234.4901 13.7668 -19.3650 1.7136

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Energies

Energy Value Units
SCF Done: -2111.84695318 Eh

Energy Value Units
HF -2111.8469532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7977 -1.3053 -0.4491 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2837 -238.0377 -234.4901 13.7668 -19.3650 1.7136

JOB |

Energies

Energy Value Units
SCF Done: -2111.84695318 Eh

Energy Value Units
HF -2111.8469532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7977 -1.3053 -0.4491 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2837 -238.0377 -234.4901 13.7668 -19.3650 1.7136

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2112.00038924 Eh

Energy Value Units
HF -2112.0003892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7905 -1.4245 -0.4972 4.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0632 -237.0661 -234.0738 12.9052 -18.5776 1.6591

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