GENERAL INFO

Title: 000107319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -420.437179483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0758 -1.5365 -2.1141 3.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4380 -50.3722 -47.6279 -2.6796 -6.6794 1.0427

JOB |

Energies

Energy Value Units
SCF Done: -420.437173715 Eh
Zero-point correction 0.124808 Eh
Thermal correction to Energy 0.133641 Eh
Thermal correction to Enthalpy 0.134585 Eh
Thermal correction to Gibbs Free Energy 0.090188 Eh
Sum of electronic and zero-point Energies -420.312365 Eh
Sum of electronic and thermal Energies -420.303533 Eh
Sum of electronic and thermal Enthalpies -420.302589 Eh
Sum of electronic and thermal Free Energies -420.346986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0473 -1.2915 -2.2978 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6194 -50.6540 -47.7144 -2.0324 -7.1106 0.5612

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