GENERAL INFO

Title: 000088413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56533
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: -1068.12310175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -4.7675 -0.0011 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5808 -119.8061 -132.5845 0.0805 8.7343 0.0323

JOB |

Energies

Energy Value Units
SCF Done: -1068.12310113 Eh
Zero-point correction 0.267622 Eh
Thermal correction to Energy 0.287896 Eh
Thermal correction to Enthalpy 0.288840 Eh
Thermal correction to Gibbs Free Energy 0.213866 Eh
Sum of electronic and zero-point Energies -1067.855479 Eh
Sum of electronic and thermal Energies -1067.835205 Eh
Sum of electronic and thermal Enthalpies -1067.834261 Eh
Sum of electronic and thermal Free Energies -1067.909235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 4.7676 -0.0044 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4474 -119.2244 -132.7177 -0.0322 -8.3192 0.0038

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