GENERAL INFO

Title: 000228435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O3
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: -458.547333289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0194 -0.9207 0.5071 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8531 -56.7174 -48.8831 -12.3269 0.8613 0.1359

JOB |

Energies

Energy Value Units
SCF Done: -458.547360010 Eh
Zero-point correction 0.130683 Eh
Thermal correction to Energy 0.139891 Eh
Thermal correction to Enthalpy 0.140835 Eh
Thermal correction to Gibbs Free Energy 0.096093 Eh
Sum of electronic and zero-point Energies -458.416677 Eh
Sum of electronic and thermal Energies -458.407469 Eh
Sum of electronic and thermal Enthalpies -458.406525 Eh
Sum of electronic and thermal Free Energies -458.451267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6399 1.4735 -0.5666 2.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2812 -64.3736 -48.8065 11.5441 -1.0514 0.8397

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