GENERAL INFO

Title: 6a
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1745
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 4
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1087.44020178 Eh
Zero-point correction 0.279683 Eh
Thermal correction to Energy 0.299784 Eh
Thermal correction to Enthalpy 0.300729 Eh
Thermal correction to Gibbs Free Energy 0.228834 Eh
Sum of electronic and zero-point Energies -1087.160519 Eh
Sum of electronic and thermal Energies -1087.140417 Eh
Sum of electronic and thermal Enthalpies -1087.139473 Eh
Sum of electronic and thermal Free Energies -1087.211368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2677 -2.1272 -3.7212 8.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-515.6606 -67.1235 -182.5829 36.5176 -147.5182 43.8023

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