GENERAL INFO

Title: 000183380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113393
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: -1371.86517381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9080 2.2228 -2.2891 3.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1989 -159.5956 -175.8917 34.2019 10.3470 1.3019

JOB |

Energies

Energy Value Units
SCF Done: -1371.86516715 Eh
Zero-point correction 0.320404 Eh
Thermal correction to Energy 0.345321 Eh
Thermal correction to Enthalpy 0.346265 Eh
Thermal correction to Gibbs Free Energy 0.264120 Eh
Sum of electronic and zero-point Energies -1371.544763 Eh
Sum of electronic and thermal Energies -1371.519846 Eh
Sum of electronic and thermal Enthalpies -1371.518902 Eh
Sum of electronic and thermal Free Energies -1371.601048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9473 -2.1904 -2.2871 3.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1763 -160.2062 -175.6946 33.9451 -10.5120 -1.3821

Report data Creative Commons License
This HTML file Creative Commons License