GENERAL INFO

Title: 000286142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2O5
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: -567.136427470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1725 0.7329 -0.2854 2.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6179 -50.3697 -53.3956 -6.0455 2.0061 -0.1963

JOB |

Energies

Energy Value Units
SCF Done: -567.136421546 Eh
Zero-point correction 0.066102 Eh
Thermal correction to Energy 0.074511 Eh
Thermal correction to Enthalpy 0.075455 Eh
Thermal correction to Gibbs Free Energy 0.032488 Eh
Sum of electronic and zero-point Energies -567.070320 Eh
Sum of electronic and thermal Energies -567.061910 Eh
Sum of electronic and thermal Enthalpies -567.060966 Eh
Sum of electronic and thermal Free Energies -567.103934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1010 -2.3082 0.0075 2.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5715 -76.2325 -53.3546 4.4519 -0.0028 -0.0119

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