GENERAL INFO

Title: 000182285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115012
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: -1066.88159738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0573 -1.5910 1.4793 2.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5405 -120.1347 -121.3578 -8.9980 2.6875 3.4937

JOB |

Energies

Energy Value Units
SCF Done: -1066.88160537 Eh
Zero-point correction 0.247955 Eh
Thermal correction to Energy 0.265364 Eh
Thermal correction to Enthalpy 0.266308 Eh
Thermal correction to Gibbs Free Energy 0.202759 Eh
Sum of electronic and zero-point Energies -1066.633651 Eh
Sum of electronic and thermal Energies -1066.616242 Eh
Sum of electronic and thermal Enthalpies -1066.615298 Eh
Sum of electronic and thermal Free Energies -1066.678847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0561 1.5721 -1.5001 2.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4320 -120.2682 -121.4586 8.9696 -2.7234 3.4772

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