GENERAL INFO

Title: 000201877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 5
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: -609.997773066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 4.4480 0.0026 4.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6100 -72.7860 -61.8598 0.0080 -0.0572 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -609.997773066 Eh
Zero-point correction 0.159250 Eh
Thermal correction to Energy 0.171897 Eh
Thermal correction to Enthalpy 0.172841 Eh
Thermal correction to Gibbs Free Energy 0.117819 Eh
Sum of electronic and zero-point Energies -609.838523 Eh
Sum of electronic and thermal Energies -609.825876 Eh
Sum of electronic and thermal Enthalpies -609.824932 Eh
Sum of electronic and thermal Free Energies -609.879954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4479 0.0018 4.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6099 -72.7964 -61.8599 0.0001 0.0297 0.0032

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