GENERAL INFO

Title: 000061799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 4
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: -494.434603433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9734 0.2156 -0.0001 0.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7112 -60.9467 -51.4841 7.2429 -0.0051 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -494.434605248 Eh
Zero-point correction 0.106270 Eh
Thermal correction to Energy 0.115992 Eh
Thermal correction to Enthalpy 0.116936 Eh
Thermal correction to Gibbs Free Energy 0.070098 Eh
Sum of electronic and zero-point Energies -494.328335 Eh
Sum of electronic and thermal Energies -494.318614 Eh
Sum of electronic and thermal Enthalpies -494.317669 Eh
Sum of electronic and thermal Free Energies -494.364507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -0.2047 0.0001 0.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6432 -61.1051 -51.4842 6.9273 0.0017 0.0003

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