GENERAL INFO

Title: 000010538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 7
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: -759.152003942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9556 -0.1508 -0.0014 0.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7892 -62.9740 -73.8460 -10.9336 -3.5894 -2.0223

JOB |

Energies

Energy Value Units
SCF Done: -759.151990055 Eh
Zero-point correction 0.146933 Eh
Thermal correction to Energy 0.160457 Eh
Thermal correction to Enthalpy 0.161401 Eh
Thermal correction to Gibbs Free Energy 0.106679 Eh
Sum of electronic and zero-point Energies -759.005057 Eh
Sum of electronic and thermal Energies -758.991533 Eh
Sum of electronic and thermal Enthalpies -758.990589 Eh
Sum of electronic and thermal Free Energies -759.045311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9408 0.2231 0.0333 0.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3990 -64.4558 -73.7020 -12.4579 3.7579 0.6380

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