GENERAL INFO

Title: 000011920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6817
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: -534.667837496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9287 -2.9352 -1.1950 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3266 -64.6192 -66.4268 -8.6352 -0.9002 -6.1982

JOB |

Energies

Energy Value Units
SCF Done: -534.667855583 Eh
Zero-point correction 0.144817 Eh
Thermal correction to Energy 0.154354 Eh
Thermal correction to Enthalpy 0.155298 Eh
Thermal correction to Gibbs Free Energy 0.109758 Eh
Sum of electronic and zero-point Energies -534.523039 Eh
Sum of electronic and thermal Energies -534.513502 Eh
Sum of electronic and thermal Enthalpies -534.512558 Eh
Sum of electronic and thermal Free Energies -534.558098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1773 -2.7342 1.2434 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2938 -62.7837 -66.7896 9.0461 -1.9158 5.6186

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