GENERAL INFO

Title: 000149672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82977
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: -458.457013061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3110 3.6367 -0.5655 5.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6790 -53.0480 -52.3166 0.4623 0.9246 1.5614

JOB |

Energies

Energy Value Units
SCF Done: -458.457012154 Eh
Zero-point correction 0.128733 Eh
Thermal correction to Energy 0.138035 Eh
Thermal correction to Enthalpy 0.138979 Eh
Thermal correction to Gibbs Free Energy 0.094946 Eh
Sum of electronic and zero-point Energies -458.328279 Eh
Sum of electronic and thermal Energies -458.318977 Eh
Sum of electronic and thermal Enthalpies -458.318033 Eh
Sum of electronic and thermal Free Energies -458.362066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3756 3.5437 0.6529 5.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4548 -53.0289 -52.2662 -0.5879 0.6537 -1.6198

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