GENERAL INFO

Title: pm3Ab
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67489
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: -347.616565740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.7479 0.1427 0.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4638 -16.2891 -31.7316 -2.3057 0.5127 -4.9387

JOB |

Energies

Energy Value Units
SCF Done: -347.616565740 Eh
Zero-point correction 0.172497 Eh
Thermal correction to Energy 0.183337 Eh
Thermal correction to Enthalpy 0.184281 Eh
Thermal correction to Gibbs Free Energy 0.136453 Eh
Sum of electronic and zero-point Energies -347.444069 Eh
Sum of electronic and thermal Energies -347.433229 Eh
Sum of electronic and thermal Enthalpies -347.432285 Eh
Sum of electronic and thermal Free Energies -347.480113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.7479 0.1427 0.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4638 -16.2891 -31.7316 -2.3057 0.5127 -4.9387

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