GENERAL INFO

Title: 000188822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1371.84912839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1117 3.1995 -0.2432 5.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7191 -189.8715 -159.6113 11.6215 10.0173 -9.9173

JOB |

Energies

Energy Value Units
SCF Done: -1371.84910747 Eh
Zero-point correction 0.321130 Eh
Thermal correction to Energy 0.346078 Eh
Thermal correction to Enthalpy 0.347023 Eh
Thermal correction to Gibbs Free Energy 0.265700 Eh
Sum of electronic and zero-point Energies -1371.527977 Eh
Sum of electronic and thermal Energies -1371.503029 Eh
Sum of electronic and thermal Enthalpies -1371.502085 Eh
Sum of electronic and thermal Free Energies -1371.583408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0637 3.0578 -1.1551 5.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4336 -193.8260 -156.5929 12.9068 6.6011 -0.0547

Report data Creative Commons License
This HTML file Creative Commons License