GENERAL INFO

Title: 000171001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108128
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: -495.587883743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7985 -1.8348 1.2843 2.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6696 -51.9480 -53.1825 1.2370 0.7042 0.3168

JOB |

Energies

Energy Value Units
SCF Done: -495.587879515 Eh
Zero-point correction 0.132517 Eh
Thermal correction to Energy 0.140305 Eh
Thermal correction to Enthalpy 0.141249 Eh
Thermal correction to Gibbs Free Energy 0.100459 Eh
Sum of electronic and zero-point Energies -495.455362 Eh
Sum of electronic and thermal Energies -495.447575 Eh
Sum of electronic and thermal Enthalpies -495.446630 Eh
Sum of electronic and thermal Free Energies -495.487421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4216 1.8747 1.4004 2.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1162 -51.5428 -53.2087 0.5270 -0.5610 -0.3852

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