GENERAL INFO

Title: 000177458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105069
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: -1066.96128830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6691 -2.0450 0.0024 6.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6914 -135.0145 -128.0672 16.1732 -0.0026 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1066.96128658 Eh
Zero-point correction 0.245459 Eh
Thermal correction to Energy 0.264509 Eh
Thermal correction to Enthalpy 0.265453 Eh
Thermal correction to Gibbs Free Energy 0.198764 Eh
Sum of electronic and zero-point Energies -1066.715827 Eh
Sum of electronic and thermal Energies -1066.696778 Eh
Sum of electronic and thermal Enthalpies -1066.695834 Eh
Sum of electronic and thermal Free Energies -1066.762522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6791 2.0169 0.0032 6.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6995 -135.3896 -128.0672 15.5744 0.0142 0.0124

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