GENERAL INFO

Title: 000186978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112063
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: -1255.22375841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3793 5.5754 -0.6354 6.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2753 -149.8176 -134.2091 -14.9155 1.7764 -1.7535

JOB |

Energies

Energy Value Units
SCF Done: -1255.22377055 Eh
Zero-point correction 0.260239 Eh
Thermal correction to Energy 0.281333 Eh
Thermal correction to Enthalpy 0.282277 Eh
Thermal correction to Gibbs Free Energy 0.209725 Eh
Sum of electronic and zero-point Energies -1254.963532 Eh
Sum of electronic and thermal Energies -1254.942437 Eh
Sum of electronic and thermal Enthalpies -1254.941493 Eh
Sum of electronic and thermal Free Energies -1255.014045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4582 5.4365 -1.1839 6.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1985 -149.6050 -133.7961 -14.2200 2.8288 -0.7122

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