GENERAL INFO

Title: 000097756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 3
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: -458.542933801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5322 -1.1211 -4.6095 6.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5786 -52.3347 -52.3603 -5.6837 -0.3480 -2.2025

JOB |

Energies

Energy Value Units
SCF Done: -458.542930889 Eh
Zero-point correction 0.131616 Eh
Thermal correction to Energy 0.140663 Eh
Thermal correction to Enthalpy 0.141607 Eh
Thermal correction to Gibbs Free Energy 0.095807 Eh
Sum of electronic and zero-point Energies -458.411315 Eh
Sum of electronic and thermal Energies -458.402268 Eh
Sum of electronic and thermal Enthalpies -458.401324 Eh
Sum of electronic and thermal Free Energies -458.447124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4340 -1.5929 4.5658 6.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3924 -52.3653 -52.7453 5.4341 0.8553 2.1528

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