GENERAL INFO

Title: 000012127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.635123401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7666 -1.4604 0.0065 5.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8357 -60.5125 -66.1473 13.2860 0.0395 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -534.635118259 Eh
Zero-point correction 0.142842 Eh
Thermal correction to Energy 0.153077 Eh
Thermal correction to Enthalpy 0.154022 Eh
Thermal correction to Gibbs Free Energy 0.107239 Eh
Sum of electronic and zero-point Energies -534.492276 Eh
Sum of electronic and thermal Energies -534.482041 Eh
Sum of electronic and thermal Enthalpies -534.481097 Eh
Sum of electronic and thermal Free Energies -534.527879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8156 -1.2510 -0.0061 5.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7549 -61.5525 -66.1473 -13.2169 0.0357 0.0128

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