GENERAL INFO

Title: 000074663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41968
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: -458.500352260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.7859 -1.8159 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7089 -45.3856 -55.6741 0.0005 -0.0003 -1.6221

JOB |

Energies

Energy Value Units
SCF Done: -458.500344795 Eh
Zero-point correction 0.131597 Eh
Thermal correction to Energy 0.140904 Eh
Thermal correction to Enthalpy 0.141848 Eh
Thermal correction to Gibbs Free Energy 0.095956 Eh
Sum of electronic and zero-point Energies -458.368748 Eh
Sum of electronic and thermal Energies -458.359441 Eh
Sum of electronic and thermal Enthalpies -458.358497 Eh
Sum of electronic and thermal Free Energies -458.404389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9214 1.7511 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7086 -45.4868 -55.3863 -0.0001 0.0003 -2.1923

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