GENERAL INFO

Title: pefurazoate_CONF741_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432043
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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: -1165.29073839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2144 -4.7038 4.3815 7.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9080 -175.4712 -151.8871 -22.4443 2.2340 -1.3152

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Energies

Energy Value Units
SCF Done: -1165.29073839 Eh
Zero-point correction 0.394244 Eh
Thermal correction to Energy 0.418867 Eh
Thermal correction to Enthalpy 0.419812 Eh
Thermal correction to Gibbs Free Energy 0.336948 Eh
Sum of electronic and zero-point Energies -1164.896494 Eh
Sum of electronic and thermal Energies -1164.871871 Eh
Sum of electronic and thermal Enthalpies -1164.870927 Eh
Sum of electronic and thermal Free Energies -1164.953790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2144 -4.7038 4.3815 7.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9080 -175.4711 -151.8871 -22.4443 2.2340 -1.3152

JOB |

Energies

Energy Value Units
SCF Done: -1165.29073839 Eh

Energy Value Units
HF -1165.2907384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2144 -4.7038 4.3815 7.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9080 -175.4712 -151.8871 -22.4443 2.2340 -1.3152

JOB |

Energies

Energy Value Units
SCF Done: -1165.29073839 Eh

Energy Value Units
HF -1165.2907384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2144 -4.7038 4.3815 7.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9080 -175.4712 -151.8871 -22.4443 2.2340 -1.3152

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1165.37005476 Eh

Energy Value Units
HF -1165.3700548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1118 -4.5228 4.3320 6.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7833 -174.9934 -151.5184 -22.0150 2.2924 -1.3309

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