GENERAL INFO

Title: fuberidazole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251556
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C11H8N2O
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: -608.896637198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1120 5.7718 0.0003 6.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0433 -71.6778 -86.7873 1.8416 0.0007 0.0008

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Energies

Energy Value Units
SCF Done: -608.896637198 Eh
Zero-point correction 0.167335 Eh
Thermal correction to Energy 0.176599 Eh
Thermal correction to Enthalpy 0.177544 Eh
Thermal correction to Gibbs Free Energy 0.132087 Eh
Sum of electronic and zero-point Energies -608.729302 Eh
Sum of electronic and thermal Energies -608.720038 Eh
Sum of electronic and thermal Enthalpies -608.719094 Eh
Sum of electronic and thermal Free Energies -608.764550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1120 5.7718 0.0003 6.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0434 -71.6778 -86.7873 1.8416 0.0007 0.0008

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Energies

Energy Value Units
SCF Done: -608.896637198 Eh

Energy Value Units
HF -608.8966372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1120 5.7718 0.0003 6.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0433 -71.6778 -86.7873 1.8416 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -608.896637198 Eh

Energy Value Units
HF -608.8966372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1120 5.7718 0.0003 6.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0433 -71.6778 -86.7873 1.8416 0.0007 0.0008

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -608.941626326 Eh

Energy Value Units
HF -608.9416263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1728 5.6336 0.0002 6.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7018 -71.6201 -86.3643 1.7093 0.0006 0.0008

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