GENERAL INFO

Title: 000127260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67694
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: -1107.32075470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8931 -3.8220 1.7331 4.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8824 -134.7951 -129.2759 29.7010 -0.1994 5.4404

JOB |

Energies

Energy Value Units
SCF Done: -1107.32082032 Eh
Zero-point correction 0.296707 Eh
Thermal correction to Energy 0.316925 Eh
Thermal correction to Enthalpy 0.317869 Eh
Thermal correction to Gibbs Free Energy 0.249627 Eh
Sum of electronic and zero-point Energies -1107.024113 Eh
Sum of electronic and thermal Energies -1107.003896 Eh
Sum of electronic and thermal Enthalpies -1107.002952 Eh
Sum of electronic and thermal Free Energies -1107.071194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1420 -3.2786 1.7540 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2324 -153.6907 -129.5638 25.3350 1.0296 7.0968

Report data Creative Commons License
This HTML file Creative Commons License