GENERAL INFO

Title: 000000515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -798.412381286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0249 0.3507 1.8011 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7098 -69.7499 -87.8006 -2.1225 -11.6131 -6.7156

JOB |

Energies

Energy Value Units
SCF Done: -798.412395820 Eh
Zero-point correction 0.173952 Eh
Thermal correction to Energy 0.189025 Eh
Thermal correction to Enthalpy 0.189969 Eh
Thermal correction to Gibbs Free Energy 0.130676 Eh
Sum of electronic and zero-point Energies -798.238444 Eh
Sum of electronic and thermal Energies -798.223371 Eh
Sum of electronic and thermal Enthalpies -798.222427 Eh
Sum of electronic and thermal Free Energies -798.281719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1614 -0.5777 -1.6536 2.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3665 -72.1189 -83.6949 3.3352 11.5532 -8.3769

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