GENERAL INFO

Title: 000153124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1295.68849794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7285 -3.2325 1.4336 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4958 -161.2213 -139.4660 -16.1208 -8.9801 2.0208

JOB |

Energies

Energy Value Units
SCF Done: -1295.68846745 Eh
Zero-point correction 0.308313 Eh
Thermal correction to Energy 0.332882 Eh
Thermal correction to Enthalpy 0.333826 Eh
Thermal correction to Gibbs Free Energy 0.250516 Eh
Sum of electronic and zero-point Energies -1295.380154 Eh
Sum of electronic and thermal Energies -1295.355586 Eh
Sum of electronic and thermal Enthalpies -1295.354642 Eh
Sum of electronic and thermal Free Energies -1295.437951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 -3.1416 1.6500 3.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8542 -161.5907 -139.7190 -16.1353 -7.9711 3.2489

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