GENERAL INFO

Title: 000104744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1106.15025755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9963 -5.7957 -0.4165 5.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3221 -125.2573 -129.0675 -19.4542 -1.1336 0.1049

JOB |

Energies

Energy Value Units
SCF Done: -1106.15023116 Eh
Zero-point correction 0.276269 Eh
Thermal correction to Energy 0.295244 Eh
Thermal correction to Enthalpy 0.296188 Eh
Thermal correction to Gibbs Free Energy 0.228913 Eh
Sum of electronic and zero-point Energies -1105.873962 Eh
Sum of electronic and thermal Energies -1105.854987 Eh
Sum of electronic and thermal Enthalpies -1105.854043 Eh
Sum of electronic and thermal Free Energies -1105.921318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3722 5.6487 -0.9810 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4729 -122.3867 -129.0898 -17.1630 3.1812 -0.4688

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