GENERAL INFO

Title: 000191190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -570.752254758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6566 -1.8333 1.0988 2.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8110 -67.1274 -53.7630 4.9751 -2.6778 -0.8470

JOB |

Energies

Energy Value Units
SCF Done: -570.752281851 Eh
Zero-point correction 0.134095 Eh
Thermal correction to Energy 0.144632 Eh
Thermal correction to Enthalpy 0.145576 Eh
Thermal correction to Gibbs Free Energy 0.097931 Eh
Sum of electronic and zero-point Energies -570.618187 Eh
Sum of electronic and thermal Energies -570.607650 Eh
Sum of electronic and thermal Enthalpies -570.606706 Eh
Sum of electronic and thermal Free Energies -570.654351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 0.8850 2.0531 2.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4325 -63.3182 -55.0135 3.7148 2.6413 -5.2424

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