GENERAL INFO

Title: 000072319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 12
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: -1716.37121775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3030 3.2976 0.3042 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9693 -183.8698 -211.0821 -17.9100 -2.6088 17.2716

JOB |

Energies

Energy Value Units
SCF Done: -1716.37123615 Eh
Zero-point correction 0.454031 Eh
Thermal correction to Energy 0.487303 Eh
Thermal correction to Enthalpy 0.488247 Eh
Thermal correction to Gibbs Free Energy 0.387396 Eh
Sum of electronic and zero-point Energies -1715.917205 Eh
Sum of electronic and thermal Energies -1715.883933 Eh
Sum of electronic and thermal Enthalpies -1715.882989 Eh
Sum of electronic and thermal Free Energies -1715.983840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -3.5434 -0.3363 3.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3578 -196.9005 -211.1100 13.3089 8.1271 15.2134

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