GENERAL INFO

Title: 000147652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80697
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: -458.460362113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5753 -3.5244 -1.7654 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4928 -52.8531 -49.0260 -0.5202 3.9692 -2.2816

JOB |

Energies

Energy Value Units
SCF Done: -458.460307599 Eh
Zero-point correction 0.132084 Eh
Thermal correction to Energy 0.140314 Eh
Thermal correction to Enthalpy 0.141258 Eh
Thermal correction to Gibbs Free Energy 0.099213 Eh
Sum of electronic and zero-point Energies -458.328223 Eh
Sum of electronic and thermal Energies -458.319993 Eh
Sum of electronic and thermal Enthalpies -458.319049 Eh
Sum of electronic and thermal Free Energies -458.361095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3239 -3.6642 1.5288 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8076 -52.9604 -48.3026 0.3360 3.4861 1.7396

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