GENERAL INFO

Title: 000244949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O6
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: -1107.33277135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4561 -6.2181 0.3195 6.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5624 -125.8008 -125.9550 -13.7046 15.5351 10.4292

JOB |

Energies

Energy Value Units
SCF Done: -1107.33276641 Eh
Zero-point correction 0.295440 Eh
Thermal correction to Energy 0.317047 Eh
Thermal correction to Enthalpy 0.317991 Eh
Thermal correction to Gibbs Free Energy 0.243229 Eh
Sum of electronic and zero-point Energies -1107.037326 Eh
Sum of electronic and thermal Energies -1107.015719 Eh
Sum of electronic and thermal Enthalpies -1107.014775 Eh
Sum of electronic and thermal Free Energies -1107.089538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6926 6.1115 0.8196 6.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8350 -122.7652 -128.0154 -11.1227 -17.0874 -10.4479

Report data Creative Commons License
This HTML file Creative Commons License