GENERAL INFO

Title: 000000610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -760.302409027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9523 3.8170 0.3465 4.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2057 -86.1416 -72.2274 3.4596 -4.4344 -1.6187

JOB |

Energies

Energy Value Units
SCF Done: -760.302415263 Eh
Zero-point correction 0.170630 Eh
Thermal correction to Energy 0.183805 Eh
Thermal correction to Enthalpy 0.184749 Eh
Thermal correction to Gibbs Free Energy 0.131187 Eh
Sum of electronic and zero-point Energies -760.131785 Eh
Sum of electronic and thermal Energies -760.118610 Eh
Sum of electronic and thermal Enthalpies -760.117666 Eh
Sum of electronic and thermal Free Energies -760.171228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9954 3.7536 -0.5864 4.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3299 -86.5075 -72.6112 -3.5928 -4.1509 1.7928

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