GENERAL INFO

Title: 000180736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1219.60087032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3903 2.1560 1.7778 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4002 -144.5135 -134.7435 5.8647 -0.0188 -5.1810

JOB |

Energies

Energy Value Units
SCF Done: -1219.60083022 Eh
Zero-point correction 0.297185 Eh
Thermal correction to Energy 0.319267 Eh
Thermal correction to Enthalpy 0.320211 Eh
Thermal correction to Gibbs Free Energy 0.247124 Eh
Sum of electronic and zero-point Energies -1219.303646 Eh
Sum of electronic and thermal Energies -1219.281564 Eh
Sum of electronic and thermal Enthalpies -1219.280619 Eh
Sum of electronic and thermal Free Energies -1219.353706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4331 -2.3166 -1.4680 4.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3424 -145.1993 -134.1206 -6.3434 0.5652 -4.1495

Report data Creative Commons License
This HTML file Creative Commons License