GENERAL INFO

Title: 000000093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5314
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: -608.860373622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1047 0.4926 -0.8977 1.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8405 -66.9583 -70.4278 4.7883 -1.9667 5.2943

JOB |

Energies

Energy Value Units
SCF Done: -608.860368239 Eh
Zero-point correction 0.138581 Eh
Thermal correction to Energy 0.150386 Eh
Thermal correction to Enthalpy 0.151330 Eh
Thermal correction to Gibbs Free Energy 0.097340 Eh
Sum of electronic and zero-point Energies -608.721787 Eh
Sum of electronic and thermal Energies -608.709982 Eh
Sum of electronic and thermal Enthalpies -608.709038 Eh
Sum of electronic and thermal Free Energies -608.763029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1128 -1.0044 0.1445 1.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1257 -73.0914 -64.9250 3.1143 -2.8902 3.8765

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