GENERAL INFO

Title: 000122052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1032.42374214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3974 3.2679 -3.4140 7.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4258 -124.8707 -129.2397 -13.7031 -0.9135 0.3081

JOB |

Energies

Energy Value Units
SCF Done: -1032.42361942 Eh
Zero-point correction 0.308743 Eh
Thermal correction to Energy 0.327234 Eh
Thermal correction to Enthalpy 0.328179 Eh
Thermal correction to Gibbs Free Energy 0.264727 Eh
Sum of electronic and zero-point Energies -1032.114877 Eh
Sum of electronic and thermal Energies -1032.096385 Eh
Sum of electronic and thermal Enthalpies -1032.095441 Eh
Sum of electronic and thermal Free Energies -1032.158892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5114 -2.4925 -3.8270 7.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3861 -125.2727 -129.3838 -13.9407 -2.5080 0.9358

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