GENERAL INFO

Title: 000078016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53440
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: -684.946433427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6027 4.3160 -1.0648 5.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2295 -72.1191 -76.3590 -7.9617 -4.4664 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -684.946433689 Eh
Zero-point correction 0.150798 Eh
Thermal correction to Energy 0.163404 Eh
Thermal correction to Enthalpy 0.164348 Eh
Thermal correction to Gibbs Free Energy 0.111761 Eh
Sum of electronic and zero-point Energies -684.795635 Eh
Sum of electronic and thermal Energies -684.783030 Eh
Sum of electronic and thermal Enthalpies -684.782085 Eh
Sum of electronic and thermal Free Energies -684.834673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5889 -4.3561 0.9262 5.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8883 -72.5413 -76.7858 8.0655 3.9127 -0.1175

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