GENERAL INFO

Title: 000237392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3
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: -537.020404572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 -2.1974 1.5686 2.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0773 -63.5858 -71.2986 1.1072 2.9738 1.6968

JOB |

Energies

Energy Value Units
SCF Done: -537.020395195 Eh
Zero-point correction 0.188474 Eh
Thermal correction to Energy 0.199819 Eh
Thermal correction to Enthalpy 0.200763 Eh
Thermal correction to Gibbs Free Energy 0.149666 Eh
Sum of electronic and zero-point Energies -536.831921 Eh
Sum of electronic and thermal Energies -536.820577 Eh
Sum of electronic and thermal Enthalpies -536.819632 Eh
Sum of electronic and thermal Free Energies -536.870730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 2.1130 -1.6778 2.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0655 -64.0232 -71.4710 -1.4372 -2.0318 1.2164

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