GENERAL INFO

Title: ch3c6h4ome-hcooo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67008
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H11O4
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: -1 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: -650.581807910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3773 5.0939 2.3517 10.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6136 -96.1334 -84.4769 12.0169 6.8853 -0.3587

JOB |

Energies

Energy Value Units
SCF Done: -650.581807910 Eh
Zero-point correction 0.181951 Eh
Thermal correction to Energy 0.196067 Eh
Thermal correction to Enthalpy 0.197012 Eh
Thermal correction to Gibbs Free Energy 0.137034 Eh
Sum of electronic and zero-point Energies -650.399857 Eh
Sum of electronic and thermal Energies -650.385740 Eh
Sum of electronic and thermal Enthalpies -650.384796 Eh
Sum of electronic and thermal Free Energies -650.444774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3773 5.0939 2.3516 10.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6136 -96.1334 -84.4769 12.0170 6.8853 -0.3587

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