GENERAL INFO

Title: 000072282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45949
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: -1028.86085168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8957 4.7526 1.1840 4.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6479 -136.5363 -120.7152 2.4122 12.4854 7.7334

JOB |

Energies

Energy Value Units
SCF Done: -1028.86082773 Eh
Zero-point correction 0.240356 Eh
Thermal correction to Energy 0.258707 Eh
Thermal correction to Enthalpy 0.259651 Eh
Thermal correction to Gibbs Free Energy 0.193566 Eh
Sum of electronic and zero-point Energies -1028.620471 Eh
Sum of electronic and thermal Energies -1028.602121 Eh
Sum of electronic and thermal Enthalpies -1028.601176 Eh
Sum of electronic and thermal Free Energies -1028.667261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9289 -4.8518 0.6239 4.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6191 -134.4990 -122.7216 4.0366 -12.0248 -9.4156

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