GENERAL INFO

Title: 000140237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72876
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: -537.057680029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0191 -3.1708 -0.9561 3.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6745 -68.4456 -68.3639 -2.1392 5.8431 -0.8162

JOB |

Energies

Energy Value Units
SCF Done: -537.057613908 Eh
Zero-point correction 0.188336 Eh
Thermal correction to Energy 0.199619 Eh
Thermal correction to Enthalpy 0.200563 Eh
Thermal correction to Gibbs Free Energy 0.150477 Eh
Sum of electronic and zero-point Energies -536.869278 Eh
Sum of electronic and thermal Energies -536.857995 Eh
Sum of electronic and thermal Enthalpies -536.857051 Eh
Sum of electronic and thermal Free Energies -536.907137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8036 -2.6712 -0.2171 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3739 -68.6775 -68.6988 3.1425 5.5167 0.6184

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