GENERAL INFO

Title: ch3nc5h5-hcoo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66998
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9NO3
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -552.606226810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2300 -4.3142 0.0895 15.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1156 -72.6066 -67.3781 16.7513 0.5335 -2.3151

JOB |

Energies

Energy Value Units
SCF Done: -552.606226810 Eh
Zero-point correction 0.153224 Eh
Thermal correction to Energy 0.164465 Eh
Thermal correction to Enthalpy 0.165410 Eh
Thermal correction to Gibbs Free Energy 0.112763 Eh
Sum of electronic and zero-point Energies -552.453003 Eh
Sum of electronic and thermal Energies -552.441761 Eh
Sum of electronic and thermal Enthalpies -552.440817 Eh
Sum of electronic and thermal Free Energies -552.493464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2300 -4.3142 0.0895 15.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1156 -72.6066 -67.3781 16.7512 0.5335 -2.3150

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