GENERAL INFO

Title: pm4Cb1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67475
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: -463.362988781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5858 -0.2244 0.9702 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8343 -40.3481 -22.1733 -0.1010 -0.0801 -4.4165

JOB |

Energies

Energy Value Units
SCF Done: -463.362988781 Eh
Zero-point correction 0.226874 Eh
Thermal correction to Energy 0.241596 Eh
Thermal correction to Enthalpy 0.242540 Eh
Thermal correction to Gibbs Free Energy 0.184294 Eh
Sum of electronic and zero-point Energies -463.136115 Eh
Sum of electronic and thermal Energies -463.121393 Eh
Sum of electronic and thermal Enthalpies -463.120448 Eh
Sum of electronic and thermal Free Energies -463.178695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5858 -0.2244 0.9702 3.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8343 -40.3481 -22.1733 -0.1010 -0.0801 -4.4165

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