GENERAL INFO

Title: 000151753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 20 O 10
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: -1867.00178727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3620 5.9077 -2.8956 12.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1194 -176.9856 -231.9786 7.2388 -7.4351 -17.5385

JOB |

Energies

Energy Value Units
SCF Done: -1867.00179962 Eh
Zero-point correction 0.426052 Eh
Thermal correction to Energy 0.459058 Eh
Thermal correction to Enthalpy 0.460002 Eh
Thermal correction to Gibbs Free Energy 0.357731 Eh
Sum of electronic and zero-point Energies -1866.575747 Eh
Sum of electronic and thermal Energies -1866.542742 Eh
Sum of electronic and thermal Enthalpies -1866.541797 Eh
Sum of electronic and thermal Free Energies -1866.644068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6582 -5.5897 2.4082 12.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6741 -172.2744 -234.8956 -3.6410 6.3988 -12.7909

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