GENERAL INFO

Title: 000075494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 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: -1063.38470095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.1408 -0.0026 6.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2522 -128.6738 -122.5909 0.0036 3.6744 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1063.38470102 Eh
Zero-point correction 0.180037 Eh
Thermal correction to Energy 0.196457 Eh
Thermal correction to Enthalpy 0.197401 Eh
Thermal correction to Gibbs Free Energy 0.134839 Eh
Sum of electronic and zero-point Energies -1063.204664 Eh
Sum of electronic and thermal Energies -1063.188244 Eh
Sum of electronic and thermal Enthalpies -1063.187300 Eh
Sum of electronic and thermal Free Energies -1063.249862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.1408 -0.0025 6.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2729 -128.4340 -122.5702 0.0030 -3.4478 -0.0022

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