GENERAL INFO

Title: 000088127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1493.39518069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7898 2.6232 1.7304 3.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8397 -160.7699 -176.1295 14.6651 -3.0790 8.3943

JOB |

Energies

Energy Value Units
SCF Done: -1493.39510864 Eh
Zero-point correction 0.484151 Eh
Thermal correction to Energy 0.516914 Eh
Thermal correction to Enthalpy 0.517859 Eh
Thermal correction to Gibbs Free Energy 0.415889 Eh
Sum of electronic and zero-point Energies -1492.910957 Eh
Sum of electronic and thermal Energies -1492.878194 Eh
Sum of electronic and thermal Enthalpies -1492.877250 Eh
Sum of electronic and thermal Free Energies -1492.979219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3903 -2.4775 1.5580 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1942 -155.7105 -177.4321 9.9221 5.1641 -8.4283

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