GENERAL INFO

Title: 000128981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 8
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: -1256.46924009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7936 8.3092 1.2124 10.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8649 -143.9929 -138.5620 29.8797 8.7637 2.6598

JOB |

Energies

Energy Value Units
SCF Done: -1256.46922528 Eh
Zero-point correction 0.284820 Eh
Thermal correction to Energy 0.305740 Eh
Thermal correction to Enthalpy 0.306684 Eh
Thermal correction to Gibbs Free Energy 0.234994 Eh
Sum of electronic and zero-point Energies -1256.184405 Eh
Sum of electronic and thermal Energies -1256.163485 Eh
Sum of electronic and thermal Enthalpies -1256.162541 Eh
Sum of electronic and thermal Free Energies -1256.234232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0054 8.1596 -1.1972 10.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9907 -141.8843 -138.6832 -29.1274 8.8462 -2.5801

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