GENERAL INFO

Title: 000151152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 5
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: -532.709561878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5552 -2.7931 -3.9039 5.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9484 -48.9185 -53.5877 -5.0772 7.1424 -0.4757

JOB |

Energies

Energy Value Units
SCF Done: -532.709560094 Eh
Zero-point correction 0.127362 Eh
Thermal correction to Energy 0.137925 Eh
Thermal correction to Enthalpy 0.138869 Eh
Thermal correction to Gibbs Free Energy 0.091191 Eh
Sum of electronic and zero-point Energies -532.582198 Eh
Sum of electronic and thermal Energies -532.571636 Eh
Sum of electronic and thermal Enthalpies -532.570691 Eh
Sum of electronic and thermal Free Energies -532.618369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6834 2.1620 4.2372 5.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1330 -48.9164 -53.4408 6.1364 -6.2609 -0.0363

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