GENERAL INFO

Title: 000184265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 8
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: -1218.37074399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9644 7.4282 -1.6926 9.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0667 -141.3453 -144.1983 2.3688 7.5205 6.6872

JOB |

Energies

Energy Value Units
SCF Done: -1218.37066851 Eh
Zero-point correction 0.278883 Eh
Thermal correction to Energy 0.299274 Eh
Thermal correction to Enthalpy 0.300218 Eh
Thermal correction to Gibbs Free Energy 0.229326 Eh
Sum of electronic and zero-point Energies -1218.091786 Eh
Sum of electronic and thermal Energies -1218.071395 Eh
Sum of electronic and thermal Enthalpies -1218.070451 Eh
Sum of electronic and thermal Free Energies -1218.141343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2417 6.8280 2.8357 9.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4779 -137.8267 -145.4729 -5.4691 7.0215 -5.1889

Report data Creative Commons License
This HTML file Creative Commons License