GENERAL INFO

Title: 000092972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 11
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: -1448.66181429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 1.3791 2.3579 2.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4592 -161.8871 -159.6545 -30.6310 -12.3024 7.4765

JOB |

Energies

Energy Value Units
SCF Done: -1448.66178282 Eh
Zero-point correction 0.370179 Eh
Thermal correction to Energy 0.401965 Eh
Thermal correction to Enthalpy 0.402909 Eh
Thermal correction to Gibbs Free Energy 0.301787 Eh
Sum of electronic and zero-point Energies -1448.291604 Eh
Sum of electronic and thermal Energies -1448.259818 Eh
Sum of electronic and thermal Enthalpies -1448.258873 Eh
Sum of electronic and thermal Free Energies -1448.359996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0540 -2.4351 -1.3869 2.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3970 -135.8207 -164.8490 27.4463 1.3785 -4.6773

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