GENERAL INFO

Title: 000234183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138200
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: -537.020960101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8626 0.6612 -0.7030 3.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0131 -67.7156 -65.0745 -7.8790 -4.8669 -4.0104

JOB |

Energies

Energy Value Units
SCF Done: -537.020965938 Eh
Zero-point correction 0.185757 Eh
Thermal correction to Energy 0.198093 Eh
Thermal correction to Enthalpy 0.199037 Eh
Thermal correction to Gibbs Free Energy 0.146273 Eh
Sum of electronic and zero-point Energies -536.835209 Eh
Sum of electronic and thermal Energies -536.822873 Eh
Sum of electronic and thermal Enthalpies -536.821929 Eh
Sum of electronic and thermal Free Energies -536.874693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9632 0.5288 0.2573 3.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4724 -68.2561 -63.8389 8.3508 -4.3915 3.2334

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