GENERAL INFO

Title: 000298687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O5
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: -609.890382567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1868 3.5410 -1.2929 3.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0908 -61.3108 -67.1050 -6.6687 -1.4358 -2.0682

JOB |

Energies

Energy Value Units
SCF Done: -609.890360569 Eh
Zero-point correction 0.157790 Eh
Thermal correction to Energy 0.170004 Eh
Thermal correction to Enthalpy 0.170948 Eh
Thermal correction to Gibbs Free Energy 0.120952 Eh
Sum of electronic and zero-point Energies -609.732570 Eh
Sum of electronic and thermal Energies -609.720356 Eh
Sum of electronic and thermal Enthalpies -609.719412 Eh
Sum of electronic and thermal Free Energies -609.769409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9495 3.7237 -0.9230 3.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2380 -62.1944 -67.4829 -7.4071 -1.9885 -1.6582

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