GENERAL INFO

Title: 000112340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 13
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: -1822.49195534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9714 5.6653 3.4312 9.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4027 -247.4108 -204.2188 -0.8359 -13.8778 2.1014

JOB |

Energies

Energy Value Units
SCF Done: -1822.49193234 Eh
Zero-point correction 0.331601 Eh
Thermal correction to Energy 0.362368 Eh
Thermal correction to Enthalpy 0.363312 Eh
Thermal correction to Gibbs Free Energy 0.263330 Eh
Sum of electronic and zero-point Energies -1822.160332 Eh
Sum of electronic and thermal Energies -1822.129564 Eh
Sum of electronic and thermal Enthalpies -1822.128620 Eh
Sum of electronic and thermal Free Energies -1822.228602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8411 7.6934 3.1371 9.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8871 -240.9590 -201.9928 -1.1674 12.6460 -2.1186

Report data Creative Commons License
This HTML file Creative Commons License