GENERAL INFO

Title: 000180782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1069.29452527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1285 4.8900 2.2842 6.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0372 -124.5953 -131.7718 -32.6639 -15.1907 4.1666

JOB |

Energies

Energy Value Units
SCF Done: -1069.29449257 Eh
Zero-point correction 0.286152 Eh
Thermal correction to Energy 0.308627 Eh
Thermal correction to Enthalpy 0.309571 Eh
Thermal correction to Gibbs Free Energy 0.231201 Eh
Sum of electronic and zero-point Energies -1069.008341 Eh
Sum of electronic and thermal Energies -1068.985865 Eh
Sum of electronic and thermal Enthalpies -1068.984921 Eh
Sum of electronic and thermal Free Energies -1069.063292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8746 -5.7966 -1.3449 6.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5501 -140.4055 -132.5429 29.3029 9.1120 1.2667

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