GENERAL INFO

Title: 000115343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -1520.74527700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1698 -3.0308 -2.9912 4.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0220 -154.0297 -199.6524 13.7927 -13.5769 5.6039

JOB |

Energies

Energy Value Units
SCF Done: -1520.74527726 Eh
Zero-point correction 0.292632 Eh
Thermal correction to Energy 0.318080 Eh
Thermal correction to Enthalpy 0.319024 Eh
Thermal correction to Gibbs Free Energy 0.236174 Eh
Sum of electronic and zero-point Energies -1520.452645 Eh
Sum of electronic and thermal Energies -1520.427197 Eh
Sum of electronic and thermal Enthalpies -1520.426253 Eh
Sum of electronic and thermal Free Energies -1520.509103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1901 3.0780 -2.9412 4.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6554 -154.2919 -199.9490 13.4621 13.6220 -4.9424

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