GENERAL INFO

Title: 000162354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100257
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: -420.470439095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3904 -2.5130 -0.9163 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0228 -54.5301 -46.1882 2.3035 0.8850 -1.5536

JOB |

Energies

Energy Value Units
SCF Done: -420.470435837 Eh
Zero-point correction 0.124536 Eh
Thermal correction to Energy 0.133350 Eh
Thermal correction to Enthalpy 0.134294 Eh
Thermal correction to Gibbs Free Energy 0.090115 Eh
Sum of electronic and zero-point Energies -420.345900 Eh
Sum of electronic and thermal Energies -420.337086 Eh
Sum of electronic and thermal Enthalpies -420.336142 Eh
Sum of electronic and thermal Free Energies -420.380321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3653 -2.6730 -0.2809 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0697 -54.4591 -45.9403 2.3497 0.1853 0.7323

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