GENERAL INFO

Title: 000184977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1107.32751487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9064 -0.0681 1.2725 2.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8996 -118.2700 -134.4844 15.8769 9.1726 -5.2710

JOB |

Energies

Energy Value Units
SCF Done: -1107.32751806 Eh
Zero-point correction 0.297141 Eh
Thermal correction to Energy 0.317779 Eh
Thermal correction to Enthalpy 0.318723 Eh
Thermal correction to Gibbs Free Energy 0.248323 Eh
Sum of electronic and zero-point Energies -1107.030377 Eh
Sum of electronic and thermal Energies -1107.009739 Eh
Sum of electronic and thermal Enthalpies -1107.008795 Eh
Sum of electronic and thermal Free Energies -1107.079195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8135 0.0850 -1.4013 2.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9761 -118.5725 -132.8623 -16.3357 -9.4071 -4.2655

Report data Creative Commons License
This HTML file Creative Commons License