GENERAL INFO

Title: 000002988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 7
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: -1377.50117381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2428 3.4767 3.4155 6.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9404 -181.4415 -167.0217 14.6381 18.3549 -3.9398

JOB |

Energies

Energy Value Units
SCF Done: -1377.50108244 Eh
Zero-point correction 0.418342 Eh
Thermal correction to Energy 0.446397 Eh
Thermal correction to Enthalpy 0.447341 Eh
Thermal correction to Gibbs Free Energy 0.358725 Eh
Sum of electronic and zero-point Energies -1377.082741 Eh
Sum of electronic and thermal Energies -1377.054686 Eh
Sum of electronic and thermal Enthalpies -1377.053741 Eh
Sum of electronic and thermal Free Energies -1377.142357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5135 3.5173 3.0014 6.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4859 -178.3597 -167.3763 17.8579 16.2651 -0.4304

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