GENERAL INFO

Title: 000160803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101889
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: -1028.87844736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8769 -0.5132 0.8282 2.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9277 -128.1976 -118.4995 18.9450 5.4486 5.2601

JOB |

Energies

Energy Value Units
SCF Done: -1028.87845180 Eh
Zero-point correction 0.239928 Eh
Thermal correction to Energy 0.258203 Eh
Thermal correction to Enthalpy 0.259147 Eh
Thermal correction to Gibbs Free Energy 0.192476 Eh
Sum of electronic and zero-point Energies -1028.638523 Eh
Sum of electronic and thermal Energies -1028.620249 Eh
Sum of electronic and thermal Enthalpies -1028.619305 Eh
Sum of electronic and thermal Free Energies -1028.685976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8703 0.5121 0.8435 2.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7851 -128.3177 -118.5729 18.9130 -5.3592 -5.0220

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