GENERAL INFO

Title: 000284530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O6
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: -914.633009393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.1359 0.7149 1.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7377 -89.6650 -99.9696 -0.0125 -0.0087 -7.6023

JOB |

Energies

Energy Value Units
SCF Done: -914.633008851 Eh
Zero-point correction 0.226149 Eh
Thermal correction to Energy 0.240458 Eh
Thermal correction to Enthalpy 0.241402 Eh
Thermal correction to Gibbs Free Energy 0.186410 Eh
Sum of electronic and zero-point Energies -914.406859 Eh
Sum of electronic and thermal Energies -914.392551 Eh
Sum of electronic and thermal Enthalpies -914.391607 Eh
Sum of electronic and thermal Free Energies -914.446599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.1209 0.7382 1.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7381 -89.9937 -99.6565 0.0072 0.0045 7.8003

Report data Creative Commons License
This HTML file Creative Commons License