GENERAL INFO

Title: 000174827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107256
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: -537.028207203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 2.1068 -2.0011 2.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7381 -67.9400 -67.0562 -4.3454 -0.4063 -1.9683

JOB |

Energies

Energy Value Units
SCF Done: -537.028196337 Eh
Zero-point correction 0.184471 Eh
Thermal correction to Energy 0.197413 Eh
Thermal correction to Enthalpy 0.198357 Eh
Thermal correction to Gibbs Free Energy 0.143009 Eh
Sum of electronic and zero-point Energies -536.843726 Eh
Sum of electronic and thermal Energies -536.830783 Eh
Sum of electronic and thermal Enthalpies -536.829839 Eh
Sum of electronic and thermal Free Energies -536.885187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 2.3668 -1.6529 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5567 -67.4504 -68.0873 -3.9996 -1.4267 -1.4944

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