GENERAL INFO

Title: 000227279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O10
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: -1410.33721864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0336 0.0170 -0.9806 0.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0575 -147.6334 -174.6398 9.8212 -0.0813 0.5328

JOB |

Energies

Energy Value Units
SCF Done: -1410.33730966 Eh
Zero-point correction 0.354161 Eh
Thermal correction to Energy 0.383268 Eh
Thermal correction to Enthalpy 0.384212 Eh
Thermal correction to Gibbs Free Energy 0.289834 Eh
Sum of electronic and zero-point Energies -1409.983149 Eh
Sum of electronic and thermal Energies -1409.954042 Eh
Sum of electronic and thermal Enthalpies -1409.953098 Eh
Sum of electronic and thermal Free Energies -1410.047475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 -0.0135 0.9806 0.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5556 -135.1178 -174.7875 -18.2969 0.0669 0.0250

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