GENERAL INFO

Title: 000167844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103259
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: -684.927401041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4943 0.1192 -2.2526 3.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8209 -56.7771 -77.5080 -0.2883 -2.8555 -0.4052

JOB |

Energies

Energy Value Units
SCF Done: -684.927438240 Eh
Zero-point correction 0.152603 Eh
Thermal correction to Energy 0.163958 Eh
Thermal correction to Enthalpy 0.164902 Eh
Thermal correction to Gibbs Free Energy 0.114011 Eh
Sum of electronic and zero-point Energies -684.774836 Eh
Sum of electronic and thermal Energies -684.763481 Eh
Sum of electronic and thermal Enthalpies -684.762537 Eh
Sum of electronic and thermal Free Energies -684.813427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5065 2.3839 2.3177 3.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2210 -81.6381 -77.4781 5.9784 -0.0637 2.6611

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