GENERAL INFO

Title: 000107214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 3
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: -420.487078566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7991 -2.5746 -1.1163 3.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2664 -55.3600 -44.5651 -6.5830 -0.4045 -0.8129

JOB |

Energies

Energy Value Units
SCF Done: -420.487090119 Eh
Zero-point correction 0.125714 Eh
Thermal correction to Energy 0.133912 Eh
Thermal correction to Enthalpy 0.134857 Eh
Thermal correction to Gibbs Free Energy 0.093047 Eh
Sum of electronic and zero-point Energies -420.361376 Eh
Sum of electronic and thermal Energies -420.353178 Eh
Sum of electronic and thermal Enthalpies -420.352233 Eh
Sum of electronic and thermal Free Energies -420.394043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6181 -2.6398 1.2355 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5757 -56.3086 -44.5538 5.9762 -0.4952 1.2828

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