GENERAL INFO

Title: 000154162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97871
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: -1069.26950348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3669 -2.3141 0.0096 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9631 -158.0396 -131.2194 -13.1253 -2.9486 -15.0942

JOB |

Energies

Energy Value Units
SCF Done: -1069.26955101 Eh
Zero-point correction 0.291660 Eh
Thermal correction to Energy 0.310613 Eh
Thermal correction to Enthalpy 0.311558 Eh
Thermal correction to Gibbs Free Energy 0.245257 Eh
Sum of electronic and zero-point Energies -1068.977891 Eh
Sum of electronic and thermal Energies -1068.958938 Eh
Sum of electronic and thermal Enthalpies -1068.957993 Eh
Sum of electronic and thermal Free Energies -1069.024294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0925 -2.8524 -0.2942 5.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0539 -152.2861 -133.6007 -17.6960 -6.1343 -16.2325

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