GENERAL INFO

Title: 000000662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 6
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: -1028.87616925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6099 2.2806 -2.4891 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0466 -135.5084 -117.8147 -17.4865 -12.7558 6.8963

JOB |

Energies

Energy Value Units
SCF Done: -1028.87616283 Eh
Zero-point correction 0.240789 Eh
Thermal correction to Energy 0.258562 Eh
Thermal correction to Enthalpy 0.259506 Eh
Thermal correction to Gibbs Free Energy 0.194875 Eh
Sum of electronic and zero-point Energies -1028.635373 Eh
Sum of electronic and thermal Energies -1028.617601 Eh
Sum of electronic and thermal Enthalpies -1028.616657 Eh
Sum of electronic and thermal Free Energies -1028.681288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6076 2.1210 -2.6270 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9257 -134.5849 -118.7706 -18.1298 -11.6703 7.8647

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