GENERAL INFO

Title: 000134369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1068.10344612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8538 -0.9871 0.1847 5.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9410 -137.8183 -124.3030 16.0368 9.9013 4.4946

JOB |

Energies

Energy Value Units
SCF Done: -1068.10345176 Eh
Zero-point correction 0.267038 Eh
Thermal correction to Energy 0.287139 Eh
Thermal correction to Enthalpy 0.288083 Eh
Thermal correction to Gibbs Free Energy 0.217240 Eh
Sum of electronic and zero-point Energies -1067.836414 Eh
Sum of electronic and thermal Energies -1067.816313 Eh
Sum of electronic and thermal Enthalpies -1067.815369 Eh
Sum of electronic and thermal Free Energies -1067.886212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8492 1.0018 0.2421 5.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5149 -137.6952 -124.5078 16.2671 -9.4748 -4.3984

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