GENERAL INFO

Title: 000016009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11025
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: -687.268416091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6414 2.0409 -0.0062 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3615 -87.3070 -75.8124 6.3533 0.0006 0.0322

JOB |

Energies

Energy Value Units
SCF Done: -687.268413111 Eh
Zero-point correction 0.190728 Eh
Thermal correction to Energy 0.206135 Eh
Thermal correction to Enthalpy 0.207079 Eh
Thermal correction to Gibbs Free Energy 0.145242 Eh
Sum of electronic and zero-point Energies -687.077685 Eh
Sum of electronic and thermal Energies -687.062278 Eh
Sum of electronic and thermal Enthalpies -687.061334 Eh
Sum of electronic and thermal Free Energies -687.123171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6730 -2.0151 0.0029 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4580 -87.5659 -75.8123 -5.6042 0.0019 0.0017

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