GENERAL INFO

Title: 000179102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110331
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: -1028.82195667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8923 -2.7326 -1.2631 7.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6631 -136.7490 -117.8780 -7.9023 -10.3090 2.4145

JOB |

Energies

Energy Value Units
SCF Done: -1028.82192604 Eh
Zero-point correction 0.239698 Eh
Thermal correction to Energy 0.257669 Eh
Thermal correction to Enthalpy 0.258613 Eh
Thermal correction to Gibbs Free Energy 0.194267 Eh
Sum of electronic and zero-point Energies -1028.582228 Eh
Sum of electronic and thermal Energies -1028.564257 Eh
Sum of electronic and thermal Enthalpies -1028.563313 Eh
Sum of electronic and thermal Free Energies -1028.627659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8221 3.0276 -0.9274 7.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1391 -135.8282 -118.8898 -9.2722 9.2116 -2.8189

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