GENERAL INFO

Title: 000195629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 12
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: -1370.30386325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1094 0.0126 2.1804 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6115 -161.8517 -125.2804 -0.2812 -3.1062 -6.5538

JOB |

Energies

Energy Value Units
SCF Done: -1370.30385918 Eh
Zero-point correction 0.335343 Eh
Thermal correction to Energy 0.361700 Eh
Thermal correction to Enthalpy 0.362644 Eh
Thermal correction to Gibbs Free Energy 0.277221 Eh
Sum of electronic and zero-point Energies -1369.968516 Eh
Sum of electronic and thermal Energies -1369.942159 Eh
Sum of electronic and thermal Enthalpies -1369.941215 Eh
Sum of electronic and thermal Free Energies -1370.026638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3412 -0.6344 1.3892 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9513 -162.3359 -125.7695 -1.7247 6.4517 3.9250

Report data Creative Commons License
This HTML file Creative Commons License