GENERAL INFO

Title: 000094273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1108.52289552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6683 3.1334 -2.3027 8.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7107 -124.9780 -119.3856 6.0251 -7.9262 -0.0791

JOB |

Energies

Energy Value Units
SCF Done: -1108.52283540 Eh
Zero-point correction 0.317535 Eh
Thermal correction to Energy 0.339834 Eh
Thermal correction to Enthalpy 0.340778 Eh
Thermal correction to Gibbs Free Energy 0.266404 Eh
Sum of electronic and zero-point Energies -1108.205300 Eh
Sum of electronic and thermal Energies -1108.183002 Eh
Sum of electronic and thermal Enthalpies -1108.182057 Eh
Sum of electronic and thermal Free Energies -1108.256432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6851 -3.5477 1.5058 8.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5853 -123.9807 -119.8908 -7.4269 6.3161 -1.5958

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