GENERAL INFO

Title: 000122850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 6
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: -1028.88170033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9757 -2.7524 1.0361 3.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0822 -116.7103 -117.6135 -12.8037 -10.5714 2.7868

JOB |

Energies

Energy Value Units
SCF Done: -1028.88170230 Eh
Zero-point correction 0.240843 Eh
Thermal correction to Energy 0.258527 Eh
Thermal correction to Enthalpy 0.259471 Eh
Thermal correction to Gibbs Free Energy 0.194783 Eh
Sum of electronic and zero-point Energies -1028.640860 Eh
Sum of electronic and thermal Energies -1028.623176 Eh
Sum of electronic and thermal Enthalpies -1028.622231 Eh
Sum of electronic and thermal Free Energies -1028.686919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9855 -2.5565 1.4415 3.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8241 -115.8504 -118.6538 -14.3733 -8.4528 2.2596

Report data Creative Commons License
This HTML file Creative Commons License