GENERAL INFO

Title: 000001662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/756
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: -610.061301757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9023 -1.2058 1.3901 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2839 -63.7709 -66.9985 -2.5858 -4.4070 0.9253

JOB |

Energies

Energy Value Units
SCF Done: -610.061336466 Eh
Zero-point correction 0.161128 Eh
Thermal correction to Energy 0.173187 Eh
Thermal correction to Enthalpy 0.174131 Eh
Thermal correction to Gibbs Free Energy 0.122116 Eh
Sum of electronic and zero-point Energies -609.900208 Eh
Sum of electronic and thermal Energies -609.888150 Eh
Sum of electronic and thermal Enthalpies -609.887206 Eh
Sum of electronic and thermal Free Energies -609.939220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9256 -0.4371 -1.7494 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5420 -63.0909 -67.5355 4.1243 -2.9617 0.1666

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