GENERAL INFO

Title: 000004861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1339.52025390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8537 1.4202 1.0563 10.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0503 -159.1799 -160.9895 -17.0442 6.0535 1.0424

JOB |

Energies

Energy Value Units
SCF Done: -1339.52022687 Eh
Zero-point correction 0.411798 Eh
Thermal correction to Energy 0.439173 Eh
Thermal correction to Enthalpy 0.440117 Eh
Thermal correction to Gibbs Free Energy 0.353277 Eh
Sum of electronic and zero-point Energies -1339.108429 Eh
Sum of electronic and thermal Energies -1339.081054 Eh
Sum of electronic and thermal Enthalpies -1339.080109 Eh
Sum of electronic and thermal Free Energies -1339.166950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8279 1.5358 1.1549 10.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5061 -159.6046 -161.1249 -16.0742 4.1282 1.0802

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