GENERAL INFO

Title: 000000677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -496.833754295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1999 -1.1725 -1.1709 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9717 -55.6760 -54.3293 -5.4545 -0.9555 5.6440

JOB |

Energies

Energy Value Units
SCF Done: -496.833749793 Eh
Zero-point correction 0.150324 Eh
Thermal correction to Energy 0.161027 Eh
Thermal correction to Enthalpy 0.161971 Eh
Thermal correction to Gibbs Free Energy 0.114993 Eh
Sum of electronic and zero-point Energies -496.683426 Eh
Sum of electronic and thermal Energies -496.672723 Eh
Sum of electronic and thermal Enthalpies -496.671779 Eh
Sum of electronic and thermal Free Energies -496.718757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0592 -1.3794 -0.9379 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2370 -55.3972 -56.5308 -5.3015 -0.5603 5.1173

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