GENERAL INFO

Title: pyribenzoxim_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431004
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: -2111.84763842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4917 3.3465 6.0215 8.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6394 -229.6944 -257.0788 6.3076 9.1562 -8.8825

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Energies

Energy Value Units
SCF Done: -2111.84763842 Eh
Zero-point correction 0.548153 Eh
Thermal correction to Energy 0.587813 Eh
Thermal correction to Enthalpy 0.588757 Eh
Thermal correction to Gibbs Free Energy 0.473538 Eh
Sum of electronic and zero-point Energies -2111.299486 Eh
Sum of electronic and thermal Energies -2111.259826 Eh
Sum of electronic and thermal Enthalpies -2111.258881 Eh
Sum of electronic and thermal Free Energies -2111.374100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4917 3.3465 6.0215 8.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6394 -229.6944 -257.0788 6.3076 9.1562 -8.8825

JOB |

Energies

Energy Value Units
SCF Done: -2111.84763842 Eh

Energy Value Units
HF -2111.8476384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4917 3.3465 6.0215 8.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6394 -229.6944 -257.0788 6.3076 9.1562 -8.8825

JOB |

Energies

Energy Value Units
SCF Done: -2111.84763842 Eh

Energy Value Units
HF -2111.8476384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4917 3.3465 6.0215 8.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6394 -229.6944 -257.0788 6.3076 9.1562 -8.8825

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2112.00089428 Eh

Energy Value Units
HF -2112.0008943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4714 3.4137 5.9756 8.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0671 -229.5655 -256.2686 6.1466 8.9579 -8.4627

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