GENERAL INFO

Title: 000185347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111147
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: -534.628188111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8503 -1.4886 -1.5448 6.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3371 -56.1478 -64.6647 -10.3788 5.3968 -0.2964

JOB |

Energies

Energy Value Units
SCF Done: -534.628192938 Eh
Zero-point correction 0.144562 Eh
Thermal correction to Energy 0.153669 Eh
Thermal correction to Enthalpy 0.154614 Eh
Thermal correction to Gibbs Free Energy 0.110334 Eh
Sum of electronic and zero-point Energies -534.483631 Eh
Sum of electronic and thermal Energies -534.474524 Eh
Sum of electronic and thermal Enthalpies -534.473579 Eh
Sum of electronic and thermal Free Energies -534.517859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8257 1.5970 1.5297 6.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6473 -56.2585 -64.6351 10.3084 -5.4715 -0.2560

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