GENERAL INFO

Title: dodine_CONF1275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402579
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: -677.391797086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 3.9540 -2.1689 4.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1982 -90.9850 -102.7671 -21.7160 11.1301 1.0185

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Energies

Energy Value Units
SCF Done: -677.391797086 Eh
Zero-point correction 0.414855 Eh
Thermal correction to Energy 0.435441 Eh
Thermal correction to Enthalpy 0.436385 Eh
Thermal correction to Gibbs Free Energy 0.362871 Eh
Sum of electronic and zero-point Energies -676.976943 Eh
Sum of electronic and thermal Energies -676.956356 Eh
Sum of electronic and thermal Enthalpies -676.955412 Eh
Sum of electronic and thermal Free Energies -677.028926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 3.9540 -2.1689 4.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1982 -90.9851 -102.7671 -21.7160 11.1301 1.0185

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Energies

Energy Value Units
SCF Done: -677.391797086 Eh

Energy Value Units
HF -677.3917971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 3.9540 -2.1689 4.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1982 -90.9850 -102.7671 -21.7160 11.1301 1.0185

JOB |

Energies

Energy Value Units
SCF Done: -677.391797086 Eh

Energy Value Units
HF -677.3917971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 3.9540 -2.1689 4.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1982 -90.9850 -102.7671 -21.7160 11.1301 1.0185

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -677.433198548 Eh

Energy Value Units
HF -677.4331985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4439 3.9309 -2.0840 4.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0257 -91.0156 -102.6125 -21.8088 10.7715 1.0462

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