GENERAL INFO

Title: 000065726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -419.265901569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0696 0.5878 0.0004 5.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8434 -39.5854 -46.0403 -12.0774 0.0020 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -419.265905859 Eh
Zero-point correction 0.102682 Eh
Thermal correction to Energy 0.109971 Eh
Thermal correction to Enthalpy 0.110915 Eh
Thermal correction to Gibbs Free Energy 0.071010 Eh
Sum of electronic and zero-point Energies -419.163223 Eh
Sum of electronic and thermal Energies -419.155935 Eh
Sum of electronic and thermal Enthalpies -419.154991 Eh
Sum of electronic and thermal Free Energies -419.194895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0627 -0.6441 -0.0004 5.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0060 -39.8462 -46.0404 12.2349 -0.0028 0.0010

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