GENERAL INFO

Title: 000023318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 7
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: -1181.32241739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6824 8.5999 1.6101 8.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9558 -138.6928 -133.8375 31.3945 -6.8291 -3.4356

JOB |

Energies

Energy Value Units
SCF Done: -1181.32240663 Eh
Zero-point correction 0.280072 Eh
Thermal correction to Energy 0.300269 Eh
Thermal correction to Enthalpy 0.301214 Eh
Thermal correction to Gibbs Free Energy 0.231466 Eh
Sum of electronic and zero-point Energies -1181.042335 Eh
Sum of electronic and thermal Energies -1181.022137 Eh
Sum of electronic and thermal Enthalpies -1181.021193 Eh
Sum of electronic and thermal Free Energies -1181.090940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9361 8.5260 1.8563 8.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9194 -135.4334 -133.7225 30.9808 -5.7823 -3.0678

Report data Creative Commons License
This HTML file Creative Commons License