GENERAL INFO

Title: 000273829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170304
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: -537.056098915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3167 0.0002 2.8887 2.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5358 -62.5268 -70.4822 5.0018 1.4762 0.3157

JOB |

Energies

Energy Value Units
SCF Done: -537.055962142 Eh
Zero-point correction 0.191764 Eh
Thermal correction to Energy 0.201402 Eh
Thermal correction to Enthalpy 0.202346 Eh
Thermal correction to Gibbs Free Energy 0.155854 Eh
Sum of electronic and zero-point Energies -536.864198 Eh
Sum of electronic and thermal Energies -536.854561 Eh
Sum of electronic and thermal Enthalpies -536.853616 Eh
Sum of electronic and thermal Free Energies -536.900108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 -1.8876 2.1914 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8376 -65.2956 -67.4796 4.6174 2.1651 4.0809

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