GENERAL INFO

Title: reactant_TS_C2PW
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1735
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: C 19 H 15 N 1 O 5
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: -1163.90326700 Eh
Zero-point correction 0.306592 Eh
Thermal correction to Energy 0.328287 Eh
Thermal correction to Enthalpy 0.329231 Eh
Thermal correction to Gibbs Free Energy 0.255245 Eh
Sum of electronic and zero-point Energies -1163.596675 Eh
Sum of electronic and thermal Energies -1163.574980 Eh
Sum of electronic and thermal Enthalpies -1163.574036 Eh
Sum of electronic and thermal Free Energies -1163.648022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7822 -1.7712 -1.9798 6.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.8261 -81.4134 -169.1247 26.0544 -78.7065 25.5027

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