GENERAL INFO

Title: 000185690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 5
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: -684.960345548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4461 2.0052 -0.3077 2.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1315 -74.8217 -73.4602 6.7939 -0.8819 -0.9470

JOB |

Energies

Energy Value Units
SCF Done: -684.960347167 Eh
Zero-point correction 0.151071 Eh
Thermal correction to Energy 0.163574 Eh
Thermal correction to Enthalpy 0.164518 Eh
Thermal correction to Gibbs Free Energy 0.111342 Eh
Sum of electronic and zero-point Energies -684.809276 Eh
Sum of electronic and thermal Energies -684.796774 Eh
Sum of electronic and thermal Enthalpies -684.795829 Eh
Sum of electronic and thermal Free Energies -684.849006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6555 1.9713 0.0041 2.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7345 -73.2993 -73.7690 7.7345 0.6737 -0.8779

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