GENERAL INFO

Title: 000223044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O6
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: -1109.74449966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 -3.3172 0.2901 3.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1192 -129.2869 -134.4943 -5.4233 -5.9712 10.8559

JOB |

Energies

Energy Value Units
SCF Done: -1109.74449785 Eh
Zero-point correction 0.338154 Eh
Thermal correction to Energy 0.362546 Eh
Thermal correction to Enthalpy 0.363490 Eh
Thermal correction to Gibbs Free Energy 0.282235 Eh
Sum of electronic and zero-point Energies -1109.406343 Eh
Sum of electronic and thermal Energies -1109.381952 Eh
Sum of electronic and thermal Enthalpies -1109.381008 Eh
Sum of electronic and thermal Free Energies -1109.462263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1970 3.3746 0.5895 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6299 -128.3388 -137.6190 -1.8622 5.6193 -7.7467

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