GENERAL INFO

Title: INT_C4P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1741
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 13 N 1 O 4
Calculation type: Single point TS
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: -1087.44313805 Eh
Zero-point correction 0.281665 Eh
Thermal correction to Energy 0.300312 Eh
Thermal correction to Enthalpy 0.301256 Eh
Thermal correction to Gibbs Free Energy 0.234014 Eh
Sum of electronic and zero-point Energies -1087.161473 Eh
Sum of electronic and thermal Energies -1087.142826 Eh
Sum of electronic and thermal Enthalpies -1087.141882 Eh
Sum of electronic and thermal Free Energies -1087.209124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 -1.2610 -1.3565 1.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8110 -91.0640 -155.7662 -38.3691 -39.4594 18.9999

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