GENERAL INFO

Title: 000193157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1066.94772913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 -6.2849 -0.7766 6.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4137 -131.9113 -129.9832 -3.5734 -11.5156 -0.9369

JOB |

Energies

Energy Value Units
SCF Done: -1066.94772353 Eh
Zero-point correction 0.247726 Eh
Thermal correction to Energy 0.266413 Eh
Thermal correction to Enthalpy 0.267358 Eh
Thermal correction to Gibbs Free Energy 0.199537 Eh
Sum of electronic and zero-point Energies -1066.699997 Eh
Sum of electronic and thermal Energies -1066.681310 Eh
Sum of electronic and thermal Enthalpies -1066.680366 Eh
Sum of electronic and thermal Free Energies -1066.748187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8594 6.2809 -0.9164 6.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2398 -131.3139 -129.3682 -3.0199 12.0069 0.3619

Report data Creative Commons License
This HTML file Creative Commons License