GENERAL INFO

Title: 000014950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 13
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: -1826.09167174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3777 5.3809 -0.0306 5.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8965 -208.4791 -214.6686 6.4096 22.1436 5.3522

JOB |

Energies

Energy Value Units
SCF Done: -1826.09168943 Eh
Zero-point correction 0.397310 Eh
Thermal correction to Energy 0.429714 Eh
Thermal correction to Enthalpy 0.430658 Eh
Thermal correction to Gibbs Free Energy 0.332707 Eh
Sum of electronic and zero-point Energies -1825.694380 Eh
Sum of electronic and thermal Energies -1825.661976 Eh
Sum of electronic and thermal Enthalpies -1825.661031 Eh
Sum of electronic and thermal Free Energies -1825.758983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3599 5.3840 0.1211 5.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6581 -207.4972 -214.6565 -5.9887 22.1890 -5.1133

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