GENERAL INFO

Title: 000162894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -608.800865969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4998 -3.4606 0.5217 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5005 -67.8800 -68.1100 -2.6077 5.9347 -1.7355

JOB |

Energies

Energy Value Units
SCF Done: -608.800840920 Eh
Zero-point correction 0.139394 Eh
Thermal correction to Energy 0.149954 Eh
Thermal correction to Enthalpy 0.150898 Eh
Thermal correction to Gibbs Free Energy 0.103596 Eh
Sum of electronic and zero-point Energies -608.661447 Eh
Sum of electronic and thermal Energies -608.650887 Eh
Sum of electronic and thermal Enthalpies -608.649943 Eh
Sum of electronic and thermal Free Energies -608.697245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5306 -3.4797 0.2171 3.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9521 -67.2535 -69.0038 3.8932 4.8944 1.5251

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