GENERAL INFO

Title: 000079561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -687.340695671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1562 0.2280 1.4126 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4512 -77.0480 -84.7402 4.9145 -1.2734 4.7044

JOB |

Energies

Energy Value Units
SCF Done: -687.340728861 Eh
Zero-point correction 0.193374 Eh
Thermal correction to Energy 0.208738 Eh
Thermal correction to Enthalpy 0.209682 Eh
Thermal correction to Gibbs Free Energy 0.146844 Eh
Sum of electronic and zero-point Energies -687.147355 Eh
Sum of electronic and thermal Energies -687.131991 Eh
Sum of electronic and thermal Enthalpies -687.131047 Eh
Sum of electronic and thermal Free Energies -687.193885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1080 -1.4683 -0.0277 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9352 -82.3815 -79.4000 -1.3604 3.6483 5.9013

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