GENERAL INFO

Title: pm4Cc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67473
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: -463.364306159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9139 -1.5145 -1.4209 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3015 -33.0296 -33.2040 -3.3067 -3.0313 6.0197

JOB |

Energies

Energy Value Units
SCF Done: -463.364306159 Eh
Zero-point correction 0.226176 Eh
Thermal correction to Energy 0.241376 Eh
Thermal correction to Enthalpy 0.242320 Eh
Thermal correction to Gibbs Free Energy 0.182527 Eh
Sum of electronic and zero-point Energies -463.138130 Eh
Sum of electronic and thermal Energies -463.122930 Eh
Sum of electronic and thermal Enthalpies -463.121986 Eh
Sum of electronic and thermal Free Energies -463.181780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9139 -1.5145 -1.4209 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3015 -33.0296 -33.2040 -3.3067 -3.0313 6.0197

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