GENERAL INFO

Title: dodine_CONF1010_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402571
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -677.381318376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 2.0635 -3.3117 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637

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Energies

Energy Value Units
SCF Done: -677.381318376 Eh
Zero-point correction 0.415700 Eh
Thermal correction to Energy 0.435868 Eh
Thermal correction to Enthalpy 0.436812 Eh
Thermal correction to Gibbs Free Energy 0.363711 Eh
Sum of electronic and zero-point Energies -676.965619 Eh
Sum of electronic and thermal Energies -676.945450 Eh
Sum of electronic and thermal Enthalpies -676.944506 Eh
Sum of electronic and thermal Free Energies -677.017608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 2.0635 -3.3117 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -677.381318376 Eh

Energy Value Units
HF -677.3813184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 2.0635 -3.3117 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -677.381318376 Eh

Energy Value Units
HF -677.3813184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 2.0635 -3.3117 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -677.422467591 Eh

Energy Value Units
HF -677.4224676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1403 2.1301 -3.2534 4.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4768 -94.7796 -106.0861 -7.7060 11.5821 -0.3252

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