GENERAL INFO

Title: pm4Ab1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67484
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H17O4
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: -463.355760023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7943 0.5144 0.2905 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8189 -13.7884 -44.9672 16.2434 -0.4092 -10.8369

JOB |

Energies

Energy Value Units
SCF Done: -463.355760023 Eh
Zero-point correction 0.223845 Eh
Thermal correction to Energy 0.239687 Eh
Thermal correction to Enthalpy 0.240631 Eh
Thermal correction to Gibbs Free Energy 0.178289 Eh
Sum of electronic and zero-point Energies -463.131915 Eh
Sum of electronic and thermal Energies -463.116073 Eh
Sum of electronic and thermal Enthalpies -463.115129 Eh
Sum of electronic and thermal Free Energies -463.177471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7943 0.5144 0.2905 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8189 -13.7884 -44.9672 16.2434 -0.4092 -10.8369

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