GENERAL INFO

Title: 000014403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1104.95878674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3584 8.3088 -0.2806 8.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4551 -126.8645 -124.5922 -29.9182 2.8140 1.2221

JOB |

Energies

Energy Value Units
SCF Done: -1104.95876600 Eh
Zero-point correction 0.253078 Eh
Thermal correction to Energy 0.271647 Eh
Thermal correction to Enthalpy 0.272591 Eh
Thermal correction to Gibbs Free Energy 0.205965 Eh
Sum of electronic and zero-point Energies -1104.705688 Eh
Sum of electronic and thermal Energies -1104.687119 Eh
Sum of electronic and thermal Enthalpies -1104.686175 Eh
Sum of electronic and thermal Free Energies -1104.752801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0650 8.4235 0.2043 8.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3498 -129.7885 -124.5922 30.9602 2.5632 -1.4112

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