GENERAL INFO

Title: 000165290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -382.405163425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4183 0.6903 1.4694 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7249 -47.1369 -39.2268 -0.0740 1.1951 3.9020

JOB |

Energies

Energy Value Units
SCF Done: -382.405166443 Eh
Zero-point correction 0.118384 Eh
Thermal correction to Energy 0.126716 Eh
Thermal correction to Enthalpy 0.127660 Eh
Thermal correction to Gibbs Free Energy 0.085936 Eh
Sum of electronic and zero-point Energies -382.286783 Eh
Sum of electronic and thermal Energies -382.278450 Eh
Sum of electronic and thermal Enthalpies -382.277506 Eh
Sum of electronic and thermal Free Energies -382.319231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4470 -0.4889 1.5022 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0916 -46.9989 -39.5463 -0.1963 -1.0969 -3.8721

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