GENERAL INFO

Title: pyribenzoxim_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431002
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2111.84640432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9851 4.1222 6.8347 9.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3613 -227.0904 -256.7660 7.6432 10.3520 -9.5533

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Energies

Energy Value Units
SCF Done: -2111.84640431 Eh
Zero-point correction 0.547797 Eh
Thermal correction to Energy 0.587396 Eh
Thermal correction to Enthalpy 0.588341 Eh
Thermal correction to Gibbs Free Energy 0.473970 Eh
Sum of electronic and zero-point Energies -2111.298608 Eh
Sum of electronic and thermal Energies -2111.259008 Eh
Sum of electronic and thermal Enthalpies -2111.258064 Eh
Sum of electronic and thermal Free Energies -2111.372434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9851 4.1222 6.8347 9.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3613 -227.0903 -256.7660 7.6432 10.3520 -9.5533

JOB |

Energies

Energy Value Units
SCF Done: -2111.84640432 Eh

Energy Value Units
HF -2111.8464043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9851 4.1222 6.8347 9.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3613 -227.0904 -256.7660 7.6432 10.3520 -9.5533

JOB |

Energies

Energy Value Units
SCF Done: -2111.84640431 Eh

Energy Value Units
HF -2111.8464043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9851 4.1222 6.8347 9.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3613 -227.0903 -256.7660 7.6432 10.3520 -9.5533

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2111.99868173 Eh

Energy Value Units
HF -2111.9986817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9644 4.1944 6.7996 9.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6587 -226.8788 -255.9270 7.4448 10.1812 -9.1170

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