GENERAL INFO

Title: pm4Ba
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67477
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: -463.343494222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1465 2.5814 -5.4529 7.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3226 -47.1036 -30.7280 2.9952 2.5786 4.7796

JOB |

Energies

Energy Value Units
SCF Done: -463.343494222 Eh
Zero-point correction 0.225471 Eh
Thermal correction to Energy 0.240876 Eh
Thermal correction to Enthalpy 0.241820 Eh
Thermal correction to Gibbs Free Energy 0.182122 Eh
Sum of electronic and zero-point Energies -463.118023 Eh
Sum of electronic and thermal Energies -463.102618 Eh
Sum of electronic and thermal Enthalpies -463.101674 Eh
Sum of electronic and thermal Free Energies -463.161372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1465 2.5814 -5.4529 7.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3226 -47.1036 -30.7280 2.9952 2.5786 4.7796

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