GENERAL INFO

Title: dymron_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/299598
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O
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: -844.910435594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4602 -0.3848 -4.5102 6.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5863 -110.1035 -129.2603 4.4224 -3.2544 -7.2902

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Energies

Energy Value Units
SCF Done: -844.910435594 Eh
Zero-point correction 0.335565 Eh
Thermal correction to Energy 0.353858 Eh
Thermal correction to Enthalpy 0.354802 Eh
Thermal correction to Gibbs Free Energy 0.286768 Eh
Sum of electronic and zero-point Energies -844.574871 Eh
Sum of electronic and thermal Energies -844.556578 Eh
Sum of electronic and thermal Enthalpies -844.555633 Eh
Sum of electronic and thermal Free Energies -844.623667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4602 -0.3848 -4.5102 6.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5863 -110.1035 -129.2603 4.4224 -3.2544 -7.2902

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Energies

Energy Value Units
SCF Done: -844.910435594 Eh

Energy Value Units
HF -844.9104356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4602 -0.3848 -4.5102 6.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5863 -110.1035 -129.2603 4.4224 -3.2544 -7.2902

JOB |

Energies

Energy Value Units
SCF Done: -844.910435594 Eh

Energy Value Units
HF -844.9104356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4602 -0.3848 -4.5102 6.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5863 -110.1035 -129.2603 4.4224 -3.2544 -7.2902

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -844.967017482 Eh

Energy Value Units
HF -844.9670175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4179 -0.3421 -4.4373 6.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9188 -110.2580 -128.8789 4.2539 -3.3933 -7.1331

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