GENERAL INFO

Title: 000126726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1066.93151267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 -0.7310 1.3380 1.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1136 -121.7479 -128.3838 11.8336 2.0695 -6.5696

JOB |

Energies

Energy Value Units
SCF Done: -1066.93151791 Eh
Zero-point correction 0.244985 Eh
Thermal correction to Energy 0.263957 Eh
Thermal correction to Enthalpy 0.264901 Eh
Thermal correction to Gibbs Free Energy 0.197782 Eh
Sum of electronic and zero-point Energies -1066.686532 Eh
Sum of electronic and thermal Energies -1066.667561 Eh
Sum of electronic and thermal Enthalpies -1066.666617 Eh
Sum of electronic and thermal Free Energies -1066.733736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7344 0.5766 1.4077 1.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2699 -124.4790 -127.8269 10.8105 -0.1131 7.0862

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