GENERAL INFO

Title: 000106492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109106
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: -610.034997662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 2.2319 -1.1075 2.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4780 -70.5077 -64.9491 -9.0114 -0.4503 -1.3149

JOB |

Energies

Energy Value Units
SCF Done: -610.035015769 Eh
Zero-point correction 0.161145 Eh
Thermal correction to Energy 0.173803 Eh
Thermal correction to Enthalpy 0.174747 Eh
Thermal correction to Gibbs Free Energy 0.119333 Eh
Sum of electronic and zero-point Energies -609.873871 Eh
Sum of electronic and thermal Energies -609.861213 Eh
Sum of electronic and thermal Enthalpies -609.860269 Eh
Sum of electronic and thermal Free Energies -609.915683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5011 0.9339 2.2935 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6043 -70.2497 -65.6363 5.8825 5.2472 -2.9238

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