GENERAL INFO

Title: 000112056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.041942901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 0.3973 -1.3357 1.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3549 -72.6092 -75.2691 11.2418 10.1296 6.1372

JOB |

Energies

Energy Value Units
SCF Done: -649.041929338 Eh
Zero-point correction 0.174997 Eh
Thermal correction to Energy 0.187554 Eh
Thermal correction to Enthalpy 0.188498 Eh
Thermal correction to Gibbs Free Energy 0.134961 Eh
Sum of electronic and zero-point Energies -648.866932 Eh
Sum of electronic and thermal Energies -648.854375 Eh
Sum of electronic and thermal Enthalpies -648.853431 Eh
Sum of electronic and thermal Free Energies -648.906969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3286 0.9320 1.0419 1.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2736 -71.0080 -79.9519 -14.7856 2.0799 -1.7434

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