GENERAL INFO

Title: 000165198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -722.994102513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5008 -2.1937 -0.1335 2.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5227 -77.2582 -88.7686 10.2294 -4.5752 2.1210

JOB |

Energies

Energy Value Units
SCF Done: -722.994099978 Eh
Zero-point correction 0.155146 Eh
Thermal correction to Energy 0.168585 Eh
Thermal correction to Enthalpy 0.169529 Eh
Thermal correction to Gibbs Free Energy 0.112404 Eh
Sum of electronic and zero-point Energies -722.838954 Eh
Sum of electronic and thermal Energies -722.825515 Eh
Sum of electronic and thermal Enthalpies -722.824571 Eh
Sum of electronic and thermal Free Energies -722.881695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4565 -1.8318 1.2316 2.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1134 -81.6260 -83.9853 -11.8521 1.0242 -5.9615

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