GENERAL INFO

Title: desmedipham_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403181
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
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: -1030.13587178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7116 1.4552 -1.6472 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0046 -115.4705 -127.1086 1.5804 13.7682 -1.1665

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Energies

Energy Value Units
SCF Done: -1030.13587178 Eh
Zero-point correction 0.299312 Eh
Thermal correction to Energy 0.319475 Eh
Thermal correction to Enthalpy 0.320420 Eh
Thermal correction to Gibbs Free Energy 0.245694 Eh
Sum of electronic and zero-point Energies -1029.836560 Eh
Sum of electronic and thermal Energies -1029.816396 Eh
Sum of electronic and thermal Enthalpies -1029.815452 Eh
Sum of electronic and thermal Free Energies -1029.890178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7116 1.4552 -1.6472 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0046 -115.4705 -127.1086 1.5804 13.7682 -1.1665

JOB |

Energies

Energy Value Units
SCF Done: -1030.13587178 Eh

Energy Value Units
HF -1030.1358718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7116 1.4552 -1.6472 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0046 -115.4705 -127.1086 1.5804 13.7682 -1.1665

JOB |

Energies

Energy Value Units
SCF Done: -1030.13587178 Eh

Energy Value Units
HF -1030.1358718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7116 1.4552 -1.6472 3.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0046 -115.4705 -127.1086 1.5804 13.7682 -1.1665

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1030.20864256 Eh

Energy Value Units
HF -1030.2086426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7751 1.4962 -1.6869 3.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1161 -115.6912 -126.7114 1.4149 13.8761 -1.3478

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