GENERAL INFO

Title: 000121785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -537.048581907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0547 1.4157 -0.5987 1.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5859 -74.3756 -63.9442 -6.0970 0.5703 -3.8319

JOB |

Energies

Energy Value Units
SCF Done: -537.048538103 Eh
Zero-point correction 0.187154 Eh
Thermal correction to Energy 0.198984 Eh
Thermal correction to Enthalpy 0.199928 Eh
Thermal correction to Gibbs Free Energy 0.148920 Eh
Sum of electronic and zero-point Energies -536.861384 Eh
Sum of electronic and thermal Energies -536.849554 Eh
Sum of electronic and thermal Enthalpies -536.848610 Eh
Sum of electronic and thermal Free Energies -536.899618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2058 -0.9937 1.1553 1.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0280 -76.6224 -63.8134 1.8498 -1.9177 2.8337

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