GENERAL INFO

Title: c3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320681
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17NO5Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1084.77357625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1697 -1.2947 -3.1682 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1919 -110.9879 -116.7378 -2.2826 8.7177 -4.6130

JOB |

Energies

Energy Value Units
SCF Done: -1084.77357625 Eh
Zero-point correction 0.300100 Eh
Thermal correction to Energy 0.321795 Eh
Thermal correction to Enthalpy 0.322739 Eh
Thermal correction to Gibbs Free Energy 0.248083 Eh
Sum of electronic and zero-point Energies -1084.473476 Eh
Sum of electronic and thermal Energies -1084.451782 Eh
Sum of electronic and thermal Enthalpies -1084.450837 Eh
Sum of electronic and thermal Free Energies -1084.525493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1697 -1.2947 -3.1682 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1919 -110.9879 -116.7377 -2.2826 8.7176 -4.6130

Report data Creative Commons License
This HTML file Creative Commons License