GENERAL INFO

Title: ac2oh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88259
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H7O3
Calculation type: Geometry optimization Minimum
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -382.135535745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2588 1.0609 -0.0869 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4819 -20.7942 -36.4049 1.0335 0.0541 -0.4982

JOB |

Energies

Energy Value Units
SCF Done: -382.135535745 Eh
Zero-point correction 0.111050 Eh
Thermal correction to Energy 0.119041 Eh
Thermal correction to Enthalpy 0.119985 Eh
Thermal correction to Gibbs Free Energy 0.078299 Eh
Sum of electronic and zero-point Energies -382.024486 Eh
Sum of electronic and thermal Energies -382.016495 Eh
Sum of electronic and thermal Enthalpies -382.015551 Eh
Sum of electronic and thermal Free Energies -382.057237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2588 1.0609 -0.0869 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4819 -20.7942 -36.4049 1.0335 0.0541 -0.4982

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