GENERAL INFO

Title: 000102118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1635.35268876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1857 -3.8333 1.2246 4.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4289 -189.6638 -164.2948 5.6581 5.4574 13.2910

JOB |

Energies

Energy Value Units
SCF Done: -1635.35256292 Eh
Zero-point correction 0.337960 Eh
Thermal correction to Energy 0.366965 Eh
Thermal correction to Enthalpy 0.367909 Eh
Thermal correction to Gibbs Free Energy 0.272654 Eh
Sum of electronic and zero-point Energies -1635.014603 Eh
Sum of electronic and thermal Energies -1634.985598 Eh
Sum of electronic and thermal Enthalpies -1634.984653 Eh
Sum of electronic and thermal Free Energies -1635.079909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1740 -3.6047 1.7965 4.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6121 -184.4145 -167.5455 6.7777 6.6992 16.6050

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