GENERAL INFO

Title: 000117749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1675.11119975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 9.4116 0.0032 9.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.7102 -218.4071 -213.1319 -0.0410 49.0533 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -1675.11120516 Eh
Zero-point correction 0.345353 Eh
Thermal correction to Energy 0.373634 Eh
Thermal correction to Enthalpy 0.374579 Eh
Thermal correction to Gibbs Free Energy 0.281702 Eh
Sum of electronic and zero-point Energies -1674.765853 Eh
Sum of electronic and thermal Energies -1674.737571 Eh
Sum of electronic and thermal Enthalpies -1674.736627 Eh
Sum of electronic and thermal Free Energies -1674.829503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 9.4118 -0.0038 9.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8554 -217.1287 -214.9862 0.0385 50.5924 -0.0184

Report data Creative Commons License
This HTML file Creative Commons License