GENERAL INFO

Title: 000003051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -610.031922872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9740 -0.0001 1.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6602 -76.0969 -61.7536 0.0000 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -610.031922871 Eh
Zero-point correction 0.160174 Eh
Thermal correction to Energy 0.172311 Eh
Thermal correction to Enthalpy 0.173255 Eh
Thermal correction to Gibbs Free Energy 0.120136 Eh
Sum of electronic and zero-point Energies -609.871749 Eh
Sum of electronic and thermal Energies -609.859612 Eh
Sum of electronic and thermal Enthalpies -609.858668 Eh
Sum of electronic and thermal Free Energies -609.911787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9740 0.0001 1.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6603 -75.9977 -61.7536 0.0000 -0.0001 0.0006

Report data Creative Commons License
This HTML file Creative Commons License