GENERAL INFO

Title: m4Ca
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67497
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H16O4
Calculation type: Geometry optimization Minimum
Method(s): nosymm b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -462.934172674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0034 -0.0001 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0399 -50.4871 -41.3519 0.5572 6.3031 0.8547

JOB |

Energies

Energy Value Units
SCF Done: -462.934172674 Eh
Zero-point correction 0.214627 Eh
Thermal correction to Energy 0.229947 Eh
Thermal correction to Enthalpy 0.230891 Eh
Thermal correction to Gibbs Free Energy 0.168693 Eh
Sum of electronic and zero-point Energies -462.719545 Eh
Sum of electronic and thermal Energies -462.704226 Eh
Sum of electronic and thermal Enthalpies -462.703282 Eh
Sum of electronic and thermal Free Energies -462.765480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0034 -0.0001 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0399 -50.4871 -41.3519 0.5572 6.3031 0.8547

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