GENERAL INFO

Title: 000012122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6633
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: -534.667442758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5664 0.2790 0.3724 1.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5274 -68.4109 -62.2940 6.4358 -4.0226 1.4109

JOB |

Energies

Energy Value Units
SCF Done: -534.667439417 Eh
Zero-point correction 0.143624 Eh
Thermal correction to Energy 0.153679 Eh
Thermal correction to Enthalpy 0.154623 Eh
Thermal correction to Gibbs Free Energy 0.106109 Eh
Sum of electronic and zero-point Energies -534.523816 Eh
Sum of electronic and thermal Energies -534.513761 Eh
Sum of electronic and thermal Enthalpies -534.512816 Eh
Sum of electronic and thermal Free Energies -534.561331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5897 0.0052 -0.3787 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1649 -66.6281 -62.0747 -9.1441 2.4486 -0.0205

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