GENERAL INFO

Title: pm4Ca
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67476
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H17O4
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: -463.364015822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 -1.6771 -0.2752 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0212 -29.6916 -26.6989 -4.6630 1.5446 5.6051

JOB |

Energies

Energy Value Units
SCF Done: -463.364015822 Eh
Zero-point correction 0.226526 Eh
Thermal correction to Energy 0.241477 Eh
Thermal correction to Enthalpy 0.242421 Eh
Thermal correction to Gibbs Free Energy 0.184101 Eh
Sum of electronic and zero-point Energies -463.137490 Eh
Sum of electronic and thermal Energies -463.122539 Eh
Sum of electronic and thermal Enthalpies -463.121595 Eh
Sum of electronic and thermal Free Energies -463.179915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 -1.6771 -0.2752 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0212 -29.6916 -26.6989 -4.6630 1.5446 5.6051

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