GENERAL INFO

Title: 000181417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106147
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: -420.480799624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 0.8524 0.0173 0.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3923 -47.3843 -44.7993 -6.5255 -6.0031 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -420.480768961 Eh
Zero-point correction 0.124515 Eh
Thermal correction to Energy 0.133789 Eh
Thermal correction to Enthalpy 0.134733 Eh
Thermal correction to Gibbs Free Energy 0.088518 Eh
Sum of electronic and zero-point Energies -420.356254 Eh
Sum of electronic and thermal Energies -420.346980 Eh
Sum of electronic and thermal Enthalpies -420.346036 Eh
Sum of electronic and thermal Free Energies -420.392251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6081 0.6108 0.4957 0.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7757 -43.9894 -45.7570 7.6698 -0.7248 -1.3738

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