GENERAL INFO

Title: 000083779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55198
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: -420.477054355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7004 -0.8053 -1.6376 2.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1479 -51.8177 -46.9219 -10.1853 -3.5293 0.8816

JOB |

Energies

Energy Value Units
SCF Done: -420.477053145 Eh
Zero-point correction 0.123972 Eh
Thermal correction to Energy 0.133408 Eh
Thermal correction to Enthalpy 0.134352 Eh
Thermal correction to Gibbs Free Energy 0.087900 Eh
Sum of electronic and zero-point Energies -420.353081 Eh
Sum of electronic and thermal Energies -420.343645 Eh
Sum of electronic and thermal Enthalpies -420.342701 Eh
Sum of electronic and thermal Free Energies -420.389153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7391 0.8263 1.5858 2.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9280 -52.6381 -46.2184 9.7891 3.8779 1.0930

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