GENERAL INFO

Title: c3ab-cmdb-pre
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320667
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17ClNO5Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1545.11778860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8510 0.8168 0.9502 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3907 -139.3070 -159.9216 -5.1583 12.7967 -11.9786

JOB |

Energies

Energy Value Units
SCF Done: -1545.11778860 Eh
Zero-point correction 0.300509 Eh
Thermal correction to Energy 0.323438 Eh
Thermal correction to Enthalpy 0.324382 Eh
Thermal correction to Gibbs Free Energy 0.248312 Eh
Sum of electronic and zero-point Energies -1544.817280 Eh
Sum of electronic and thermal Energies -1544.794351 Eh
Sum of electronic and thermal Enthalpies -1544.793407 Eh
Sum of electronic and thermal Free Energies -1544.869477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8510 0.8168 0.9502 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3906 -139.3070 -159.9216 -5.1583 12.7967 -11.9786

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