GENERAL INFO

Title: 000105788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 O 6
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: -1336.93400359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7394 -1.5177 1.8799 5.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4859 -144.2605 -164.9757 -10.8014 11.1622 -3.5928

JOB |

Energies

Energy Value Units
SCF Done: -1336.93386703 Eh
Zero-point correction 0.353529 Eh
Thermal correction to Energy 0.377432 Eh
Thermal correction to Enthalpy 0.378377 Eh
Thermal correction to Gibbs Free Energy 0.296507 Eh
Sum of electronic and zero-point Energies -1336.580338 Eh
Sum of electronic and thermal Energies -1336.556435 Eh
Sum of electronic and thermal Enthalpies -1336.555490 Eh
Sum of electronic and thermal Free Energies -1336.637360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0895 3.9859 -1.6927 5.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2283 -155.4669 -165.1146 -14.9114 0.9962 10.6637

Report data Creative Commons License
This HTML file Creative Commons License