GENERAL INFO

Title: 000044337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 6
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: -798.153510794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1157 0.4199 1.9853 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5756 -77.6759 -88.9227 10.3084 -2.6677 3.0900

JOB |

Energies

Energy Value Units
SCF Done: -798.153511990 Eh
Zero-point correction 0.159935 Eh
Thermal correction to Energy 0.174500 Eh
Thermal correction to Enthalpy 0.175444 Eh
Thermal correction to Gibbs Free Energy 0.117559 Eh
Sum of electronic and zero-point Energies -797.993577 Eh
Sum of electronic and thermal Energies -797.979012 Eh
Sum of electronic and thermal Enthalpies -797.978068 Eh
Sum of electronic and thermal Free Energies -798.035953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1712 -0.4776 1.8816 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4972 -77.5649 -89.4439 10.3905 3.8358 -2.3875

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