GENERAL INFO

Title: /protonated r1_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320206
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C14H18NO
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -672.924612410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0480 -0.6724 -4.8734 11.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5468 -63.0120 -69.8729 0.2425 -2.3480 4.3105

JOB |

Energies

Energy Value Units
SCF Done: -672.924612410 Eh
Zero-point correction 0.294884 Eh
Thermal correction to Energy 0.310089 Eh
Thermal correction to Enthalpy 0.311034 Eh
Thermal correction to Gibbs Free Energy 0.252961 Eh
Sum of electronic and zero-point Energies -672.629729 Eh
Sum of electronic and thermal Energies -672.614523 Eh
Sum of electronic and thermal Enthalpies -672.613579 Eh
Sum of electronic and thermal Free Energies -672.671651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0480 -0.6724 -4.8734 11.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5468 -63.0120 -69.8729 0.2425 -2.3480 4.3105

Report data Creative Commons License
This HTML file Creative Commons License