GENERAL INFO

Title: pm4Ac1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67482
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: -463.355539650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4078 -0.0405 0.0601 1.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1697 -11.2880 -38.6559 0.2354 -1.2527 -5.3987

JOB |

Energies

Energy Value Units
SCF Done: -463.355539650 Eh
Zero-point correction 0.224022 Eh
Thermal correction to Energy 0.239511 Eh
Thermal correction to Enthalpy 0.240455 Eh
Thermal correction to Gibbs Free Energy 0.179885 Eh
Sum of electronic and zero-point Energies -463.131517 Eh
Sum of electronic and thermal Energies -463.116029 Eh
Sum of electronic and thermal Enthalpies -463.115084 Eh
Sum of electronic and thermal Free Energies -463.175655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4078 -0.0405 0.0601 1.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1697 -11.2880 -38.6559 0.2354 -1.2527 -5.3987

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