GENERAL INFO

Title: 000156400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 7
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: -954.183747315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5884 -1.8416 -0.4038 8.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8553 -109.7541 -106.5396 -8.3366 -10.6042 -10.1428

JOB |

Energies

Energy Value Units
SCF Done: -954.183737767 Eh
Zero-point correction 0.261637 Eh
Thermal correction to Energy 0.281437 Eh
Thermal correction to Enthalpy 0.282381 Eh
Thermal correction to Gibbs Free Energy 0.209309 Eh
Sum of electronic and zero-point Energies -953.922100 Eh
Sum of electronic and thermal Energies -953.902301 Eh
Sum of electronic and thermal Enthalpies -953.901357 Eh
Sum of electronic and thermal Free Energies -953.974428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6161 -1.7171 0.3534 8.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6621 -110.0826 -104.9613 6.2561 -9.2934 9.4300

Report data Creative Commons License
This HTML file Creative Commons License