GENERAL INFO

Title: 000147494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1255.21682715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0005 11.1925 0.2868 11.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7396 -148.8216 -135.0935 -27.0270 3.6281 0.5363

JOB |

Energies

Energy Value Units
SCF Done: -1255.21685779 Eh
Zero-point correction 0.262069 Eh
Thermal correction to Energy 0.282070 Eh
Thermal correction to Enthalpy 0.283014 Eh
Thermal correction to Gibbs Free Energy 0.213021 Eh
Sum of electronic and zero-point Energies -1254.954789 Eh
Sum of electronic and thermal Energies -1254.934788 Eh
Sum of electronic and thermal Enthalpies -1254.933843 Eh
Sum of electronic and thermal Free Energies -1255.003837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0704 11.1527 -0.9202 11.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8294 -147.9981 -135.4541 -25.7700 6.9411 1.6076

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