GENERAL INFO

Title: 000176116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -836.436423905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4468 -0.7787 2.2929 2.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3021 -81.7322 -93.1670 0.8823 2.3713 -3.9964

JOB |

Energies

Energy Value Units
SCF Done: -836.436495836 Eh
Zero-point correction 0.185105 Eh
Thermal correction to Energy 0.197810 Eh
Thermal correction to Enthalpy 0.198754 Eh
Thermal correction to Gibbs Free Energy 0.146635 Eh
Sum of electronic and zero-point Energies -836.251391 Eh
Sum of electronic and thermal Energies -836.238686 Eh
Sum of electronic and thermal Enthalpies -836.237742 Eh
Sum of electronic and thermal Free Energies -836.289861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5914 0.3226 -2.3064 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9498 -81.9306 -94.0356 -0.3718 -1.2780 2.6963

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