GENERAL INFO

Title: 000152052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1376.15003565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.9070 -0.0004 0.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5113 -140.7053 -173.9163 -0.0041 -6.0789 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1376.15000614 Eh
Zero-point correction 0.377524 Eh
Thermal correction to Energy 0.404961 Eh
Thermal correction to Enthalpy 0.405905 Eh
Thermal correction to Gibbs Free Energy 0.312205 Eh
Sum of electronic and zero-point Energies -1375.772482 Eh
Sum of electronic and thermal Energies -1375.745046 Eh
Sum of electronic and thermal Enthalpies -1375.744101 Eh
Sum of electronic and thermal Free Energies -1375.837801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.9062 0.0005 0.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1561 -140.5420 -172.2697 -0.0443 -6.8149 -0.0103

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