GENERAL INFO

Title: iprovalicarb_CONF403_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399584
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28N2O3
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: -1038.40426391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 3.4964 6.4575 7.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9010 -143.3590 -145.7100 1.7348 7.9539 -7.0748

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Energies

Energy Value Units
SCF Done: -1038.40426391 Eh
Zero-point correction 0.439212 Eh
Thermal correction to Energy 0.464881 Eh
Thermal correction to Enthalpy 0.465825 Eh
Thermal correction to Gibbs Free Energy 0.380816 Eh
Sum of electronic and zero-point Energies -1037.965052 Eh
Sum of electronic and thermal Energies -1037.939383 Eh
Sum of electronic and thermal Enthalpies -1037.938439 Eh
Sum of electronic and thermal Free Energies -1038.023448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 3.4964 6.4575 7.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9009 -143.3590 -145.7099 1.7348 7.9539 -7.0748

JOB |

Energies

Energy Value Units
SCF Done: -1038.40426391 Eh

Energy Value Units
HF -1038.4042639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 3.4964 6.4575 7.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9010 -143.3590 -145.7100 1.7348 7.9539 -7.0748

JOB |

Energies

Energy Value Units
SCF Done: -1038.40426391 Eh

Energy Value Units
HF -1038.4042639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 3.4964 6.4575 7.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9010 -143.3590 -145.7100 1.7348 7.9539 -7.0748

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1038.47151568 Eh

Energy Value Units
HF -1038.4715157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5684 3.4619 6.4467 7.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9139 -142.9955 -145.4759 2.0076 7.9551 -6.8144

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