GENERAL INFO

Title: 000000022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -495.636610076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1352 0.9156 2.2173 2.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3144 -58.3760 -52.9510 4.7588 -2.2430 -0.6912

JOB |

Energies

Energy Value Units
SCF Done: -495.636596433 Eh
Zero-point correction 0.127112 Eh
Thermal correction to Energy 0.137495 Eh
Thermal correction to Enthalpy 0.138439 Eh
Thermal correction to Gibbs Free Energy 0.091580 Eh
Sum of electronic and zero-point Energies -495.509484 Eh
Sum of electronic and thermal Energies -495.499102 Eh
Sum of electronic and thermal Enthalpies -495.498157 Eh
Sum of electronic and thermal Free Energies -495.545017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 -1.1968 2.0676 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4096 -59.3283 -52.9413 2.7510 2.8935 -0.4765

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