GENERAL INFO

Title: dodine_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402576
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: -677.392981046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4030 0.3689 1.9471 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5395 -103.9736 -102.5046 7.6710 11.6946 -4.7172

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Energies

Energy Value Units
SCF Done: -677.392981046 Eh
Zero-point correction 0.414521 Eh
Thermal correction to Energy 0.435252 Eh
Thermal correction to Enthalpy 0.436196 Eh
Thermal correction to Gibbs Free Energy 0.361841 Eh
Sum of electronic and zero-point Energies -676.978460 Eh
Sum of electronic and thermal Energies -676.957729 Eh
Sum of electronic and thermal Enthalpies -676.956785 Eh
Sum of electronic and thermal Free Energies -677.031140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4030 0.3689 1.9471 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5395 -103.9736 -102.5046 7.6710 11.6946 -4.7172

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Energies

Energy Value Units
SCF Done: -677.392981046 Eh

Energy Value Units
HF -677.392981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4030 0.3689 1.9471 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5394 -103.9736 -102.5046 7.6710 11.6946 -4.7172

JOB |

Energies

Energy Value Units
SCF Done: -677.392981046 Eh

Energy Value Units
HF -677.392981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4030 0.3689 1.9471 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5394 -103.9736 -102.5046 7.6710 11.6946 -4.7172

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -677.434433138 Eh

Energy Value Units
HF -677.4344331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4023 0.4475 1.9063 3.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7563 -103.6611 -102.3672 7.9612 11.4103 -4.6236

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