GENERAL INFO

Title: 000292914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190984
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: -458.541633937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2417 -2.6212 -0.1512 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2491 -53.0668 -52.4177 0.6559 -0.1063 -0.1550

JOB |

Energies

Energy Value Units
SCF Done: -458.541645509 Eh
Zero-point correction 0.129283 Eh
Thermal correction to Energy 0.139426 Eh
Thermal correction to Enthalpy 0.140371 Eh
Thermal correction to Gibbs Free Energy 0.092992 Eh
Sum of electronic and zero-point Energies -458.412363 Eh
Sum of electronic and thermal Energies -458.402219 Eh
Sum of electronic and thermal Enthalpies -458.401275 Eh
Sum of electronic and thermal Free Energies -458.448654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2651 -2.6144 0.0092 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3241 -53.1447 -52.3936 -0.6841 0.0067 0.0198

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