GENERAL INFO

Title: pyribenzoxim_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431005
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: -2111.84781883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -1.9805 -4.3148 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7385 -239.8921 -230.1626 19.3979 1.3206 -4.6689

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Energies

Energy Value Units
SCF Done: -2111.84781883 Eh
Zero-point correction 0.547914 Eh
Thermal correction to Energy 0.586784 Eh
Thermal correction to Enthalpy 0.587728 Eh
Thermal correction to Gibbs Free Energy 0.474600 Eh
Sum of electronic and zero-point Energies -2111.299905 Eh
Sum of electronic and thermal Energies -2111.261035 Eh
Sum of electronic and thermal Enthalpies -2111.260091 Eh
Sum of electronic and thermal Free Energies -2111.373219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -1.9805 -4.3148 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7385 -239.8921 -230.1627 19.3979 1.3206 -4.6689

JOB |

Energies

Energy Value Units
SCF Done: -2111.84781883 Eh

Energy Value Units
HF -2111.8478188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -1.9805 -4.3148 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7385 -239.8921 -230.1626 19.3979 1.3206 -4.6689

JOB |

Energies

Energy Value Units
SCF Done: -2111.84781883 Eh

Energy Value Units
HF -2111.8478188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -1.9805 -4.3148 5.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7385 -239.8921 -230.1626 19.3979 1.3206 -4.6689

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2112.00100676 Eh

Energy Value Units
HF -2112.0010068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7949 -2.0529 -4.1866 5.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0022 -238.7614 -229.9240 18.2191 1.0944 -4.3962

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