GENERAL INFO

Title: 000107187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85462
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: -537.015344354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 1.7658 -1.9663 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7900 -65.5243 -65.2917 -3.8384 0.8053 -2.9345

JOB |

Energies

Energy Value Units
SCF Done: -537.015317054 Eh
Zero-point correction 0.183979 Eh
Thermal correction to Energy 0.197190 Eh
Thermal correction to Enthalpy 0.198134 Eh
Thermal correction to Gibbs Free Energy 0.142924 Eh
Sum of electronic and zero-point Energies -536.831338 Eh
Sum of electronic and thermal Energies -536.818127 Eh
Sum of electronic and thermal Enthalpies -536.817183 Eh
Sum of electronic and thermal Free Energies -536.872393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8562 -1.9280 -1.7190 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4929 -63.5777 -67.2143 -3.4346 -0.3210 2.3057

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