GENERAL INFO

Title: 000156380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.085231290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1016 -2.9632 -0.0543 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3793 -69.9867 -72.1004 8.3787 -0.7862 -1.4654

JOB |

Energies

Energy Value Units
SCF Done: -575.085259113 Eh
Zero-point correction 0.193181 Eh
Thermal correction to Energy 0.205172 Eh
Thermal correction to Enthalpy 0.206116 Eh
Thermal correction to Gibbs Free Energy 0.154901 Eh
Sum of electronic and zero-point Energies -574.892078 Eh
Sum of electronic and thermal Energies -574.880087 Eh
Sum of electronic and thermal Enthalpies -574.879143 Eh
Sum of electronic and thermal Free Energies -574.930358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3332 2.7565 0.3948 3.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1206 -68.0394 -72.3273 -7.8203 -0.2017 -1.5368

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