GENERAL INFO

Title: 000228437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142341
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: -537.043040762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3073 -1.8536 -0.9083 2.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2878 -83.3361 -63.1389 -5.6576 -0.0959 1.7049

JOB |

Energies

Energy Value Units
SCF Done: -537.043035971 Eh
Zero-point correction 0.186208 Eh
Thermal correction to Energy 0.197773 Eh
Thermal correction to Enthalpy 0.198717 Eh
Thermal correction to Gibbs Free Energy 0.149246 Eh
Sum of electronic and zero-point Energies -536.856828 Eh
Sum of electronic and thermal Energies -536.845263 Eh
Sum of electronic and thermal Enthalpies -536.844319 Eh
Sum of electronic and thermal Free Energies -536.893789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2568 -1.8915 0.9015 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0838 -83.6648 -63.1187 5.1179 -0.1673 -1.7601

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