GENERAL INFO

Title: 000136703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69382
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: -419.260973734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3657 0.2912 -1.8344 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4418 -43.7640 -54.2801 6.7961 4.4510 2.3095

JOB |

Energies

Energy Value Units
SCF Done: -419.260967123 Eh
Zero-point correction 0.099332 Eh
Thermal correction to Energy 0.108798 Eh
Thermal correction to Enthalpy 0.109742 Eh
Thermal correction to Gibbs Free Energy 0.063745 Eh
Sum of electronic and zero-point Energies -419.161635 Eh
Sum of electronic and thermal Energies -419.152169 Eh
Sum of electronic and thermal Enthalpies -419.151225 Eh
Sum of electronic and thermal Free Energies -419.197222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 1.8930 -0.0033 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7135 -56.2381 -47.2690 -0.0011 5.3236 -0.0008

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