GENERAL INFO

Title: 000188928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117432
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: -1028.90305804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3803 5.9384 -1.1855 6.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3942 -133.9191 -120.9636 2.4024 -12.3089 -6.8169

JOB |

Energies

Energy Value Units
SCF Done: -1028.90301751 Eh
Zero-point correction 0.241208 Eh
Thermal correction to Energy 0.258905 Eh
Thermal correction to Enthalpy 0.259849 Eh
Thermal correction to Gibbs Free Energy 0.195093 Eh
Sum of electronic and zero-point Energies -1028.661809 Eh
Sum of electronic and thermal Energies -1028.644112 Eh
Sum of electronic and thermal Enthalpies -1028.643168 Eh
Sum of electronic and thermal Free Energies -1028.707925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4423 -5.5619 -2.3322 6.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5811 -136.1243 -118.8236 -0.8761 12.6791 3.5299

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