GENERAL INFO

Title: 000022974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -950.353267545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9630 -2.0576 1.3147 9.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7237 -119.3340 -105.3260 -2.6918 -7.7283 1.3023

JOB |

Energies

Energy Value Units
SCF Done: -950.353272003 Eh
Zero-point correction 0.182062 Eh
Thermal correction to Energy 0.198984 Eh
Thermal correction to Enthalpy 0.199929 Eh
Thermal correction to Gibbs Free Energy 0.135622 Eh
Sum of electronic and zero-point Energies -950.171210 Eh
Sum of electronic and thermal Energies -950.154288 Eh
Sum of electronic and thermal Enthalpies -950.153343 Eh
Sum of electronic and thermal Free Energies -950.217650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9255 2.0500 1.5585 9.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4652 -119.1882 -105.7927 -2.8951 8.4011 -0.8807

Report data Creative Commons License
This HTML file Creative Commons License