GENERAL INFO

Title: phenamacril_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397268
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2O2
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

JOB |

Energies

Energy Value Units
SCF Done: -724.709229719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 -6.3711 -1.1396 7.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3134 -101.6766 -93.2118 5.6348 -0.2135 -7.3022

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Energies

Energy Value Units
SCF Done: -724.709229719 Eh
Zero-point correction 0.220452 Eh
Thermal correction to Energy 0.235458 Eh
Thermal correction to Enthalpy 0.236402 Eh
Thermal correction to Gibbs Free Energy 0.177232 Eh
Sum of electronic and zero-point Energies -724.488778 Eh
Sum of electronic and thermal Energies -724.473772 Eh
Sum of electronic and thermal Enthalpies -724.472828 Eh
Sum of electronic and thermal Free Energies -724.531997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 -6.3711 -1.1396 7.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3134 -101.6766 -93.2118 5.6348 -0.2135 -7.3022

JOB |

Energies

Energy Value Units
SCF Done: -724.709229719 Eh

Energy Value Units
HF -724.7092297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 -6.3711 -1.1396 7.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3134 -101.6766 -93.2118 5.6348 -0.2135 -7.3022

JOB |

Energies

Energy Value Units
SCF Done: -724.709229719 Eh

Energy Value Units
HF -724.7092297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 -6.3711 -1.1396 7.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3134 -101.6766 -93.2118 5.6348 -0.2135 -7.3022

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -724.758827703 Eh

Energy Value Units
HF -724.7588277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6318 -6.3328 -1.1416 6.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6364 -101.4779 -92.9692 5.7152 -0.1908 -7.1805

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