GENERAL INFO

Title: 000159460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 11
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: -1716.16965925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4581 -1.3950 -1.2616 3.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0775 -207.4007 -197.8774 35.1760 5.3520 -7.8332

JOB |

Energies

Energy Value Units
SCF Done: -1716.16967382 Eh
Zero-point correction 0.439408 Eh
Thermal correction to Energy 0.472204 Eh
Thermal correction to Enthalpy 0.473148 Eh
Thermal correction to Gibbs Free Energy 0.372408 Eh
Sum of electronic and zero-point Energies -1715.730266 Eh
Sum of electronic and thermal Energies -1715.697470 Eh
Sum of electronic and thermal Enthalpies -1715.696526 Eh
Sum of electronic and thermal Free Energies -1715.797266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4162 -1.4106 1.3538 3.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0747 -206.2071 -197.8644 -35.6506 5.8356 6.9865

Report data Creative Commons License
This HTML file Creative Commons License