GENERAL INFO

Title: 000157339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 9
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: -1601.59594352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 1.0040 -1.6900 1.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1287 -171.8192 -178.7141 -13.7844 -5.8712 -21.5213

JOB |

Energies

Energy Value Units
SCF Done: -1601.59590230 Eh
Zero-point correction 0.391164 Eh
Thermal correction to Energy 0.420645 Eh
Thermal correction to Enthalpy 0.421589 Eh
Thermal correction to Gibbs Free Energy 0.329180 Eh
Sum of electronic and zero-point Energies -1601.204738 Eh
Sum of electronic and thermal Energies -1601.175258 Eh
Sum of electronic and thermal Enthalpies -1601.174313 Eh
Sum of electronic and thermal Free Energies -1601.266723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 0.7733 -1.7447 1.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5331 -190.7485 -176.1938 -4.1860 11.0521 -19.7262

Report data Creative Commons License
This HTML file Creative Commons License