GENERAL INFO

Title: dodine_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402575
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H29N3
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: -677.392897223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3664 0.4136 2.1001 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7154 -98.2763 -109.3419 4.4965 14.0834 -2.0872

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Energies

Energy Value Units
SCF Done: -677.392897223 Eh
Zero-point correction 0.414548 Eh
Thermal correction to Energy 0.435292 Eh
Thermal correction to Enthalpy 0.436236 Eh
Thermal correction to Gibbs Free Energy 0.361765 Eh
Sum of electronic and zero-point Energies -676.978349 Eh
Sum of electronic and thermal Energies -676.957605 Eh
Sum of electronic and thermal Enthalpies -676.956661 Eh
Sum of electronic and thermal Free Energies -677.031132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3664 0.4136 2.1001 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7154 -98.2763 -109.3419 4.4965 14.0834 -2.0872

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Energies

Energy Value Units
SCF Done: -677.392897223 Eh

Energy Value Units
HF -677.3928972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3664 0.4136 2.1001 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7154 -98.2763 -109.3419 4.4965 14.0834 -2.0872

JOB |

Energies

Energy Value Units
SCF Done: -677.392897223 Eh

Energy Value Units
HF -677.3928972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3664 0.4136 2.1001 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7154 -98.2763 -109.3419 4.4965 14.0834 -2.0872

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -677.434347975 Eh

Energy Value Units
HF -677.434348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3712 0.4861 2.0498 3.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9227 -98.2159 -108.9076 4.9032 13.6758 -2.1069

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