GENERAL INFO

Title: 000122720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 7
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: -1371.53275582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6358 -1.1813 2.9364 5.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7047 -163.0789 -177.9290 11.5735 20.3372 3.1104

JOB |

Energies

Energy Value Units
SCF Done: -1371.53273946 Eh
Zero-point correction 0.303942 Eh
Thermal correction to Energy 0.328295 Eh
Thermal correction to Enthalpy 0.329240 Eh
Thermal correction to Gibbs Free Energy 0.249273 Eh
Sum of electronic and zero-point Energies -1371.228798 Eh
Sum of electronic and thermal Energies -1371.204444 Eh
Sum of electronic and thermal Enthalpies -1371.203500 Eh
Sum of electronic and thermal Free Energies -1371.283466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6343 3.0486 -0.8601 5.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2211 -178.3513 -163.0317 -18.8151 -14.5952 0.6142

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