GENERAL INFO

Title: 000031306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1031.20566286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3237 -0.5718 2.6961 4.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3827 -138.5788 -115.6352 -16.9173 8.7459 -2.7408

JOB |

Energies

Energy Value Units
SCF Done: -1031.20551219 Eh
Zero-point correction 0.285019 Eh
Thermal correction to Energy 0.303286 Eh
Thermal correction to Enthalpy 0.304230 Eh
Thermal correction to Gibbs Free Energy 0.240260 Eh
Sum of electronic and zero-point Energies -1030.920493 Eh
Sum of electronic and thermal Energies -1030.902226 Eh
Sum of electronic and thermal Enthalpies -1030.901282 Eh
Sum of electronic and thermal Free Energies -1030.965252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2779 -1.0026 2.6254 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6929 -137.5704 -117.3143 -18.2992 4.7290 -7.4337

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