GENERAL INFO

Title: pm3Ba1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67488
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H13O3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -347.613743356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4520 -0.1861 3.2528 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2660 -24.4395 -28.8555 -2.2408 -1.7281 -6.9235

JOB |

Energies

Energy Value Units
SCF Done: -347.613743356 Eh
Zero-point correction 0.171814 Eh
Thermal correction to Energy 0.183282 Eh
Thermal correction to Enthalpy 0.184227 Eh
Thermal correction to Gibbs Free Energy 0.133400 Eh
Sum of electronic and zero-point Energies -347.441929 Eh
Sum of electronic and thermal Energies -347.430461 Eh
Sum of electronic and thermal Enthalpies -347.429517 Eh
Sum of electronic and thermal Free Energies -347.480343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4520 -0.1861 3.2528 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2660 -24.4395 -28.8555 -2.2408 -1.7281 -6.9235

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