GENERAL INFO

Title: diphenamid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379847
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17NO
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: -750.178307538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7684 -0.2889 4.3558 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2426 -100.6620 -103.3655 -6.1884 -2.0597 -9.8427

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Energies

Energy Value Units
SCF Done: -750.178307538 Eh
Zero-point correction 0.291746 Eh
Thermal correction to Energy 0.308503 Eh
Thermal correction to Enthalpy 0.309448 Eh
Thermal correction to Gibbs Free Energy 0.244455 Eh
Sum of electronic and zero-point Energies -749.886562 Eh
Sum of electronic and thermal Energies -749.869804 Eh
Sum of electronic and thermal Enthalpies -749.868860 Eh
Sum of electronic and thermal Free Energies -749.933852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7684 -0.2889 4.3558 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2426 -100.6620 -103.3655 -6.1884 -2.0597 -9.8427

JOB |

Energies

Energy Value Units
SCF Done: -750.178307538 Eh

Energy Value Units
HF -750.1783075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7684 -0.2889 4.3558 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2426 -100.6620 -103.3655 -6.1884 -2.0597 -9.8427

JOB |

Energies

Energy Value Units
SCF Done: -750.178307538 Eh

Energy Value Units
HF -750.1783075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7684 -0.2889 4.3558 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2426 -100.6620 -103.3655 -6.1884 -2.0597 -9.8427

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -750.228719692 Eh

Energy Value Units
HF -750.2287197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7243 -0.2918 4.2967 5.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4075 -100.6563 -103.4380 -6.0851 -1.9981 -9.7034

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