GENERAL INFO

Title: 000225513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O12
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: -1564.21363139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7186 2.6425 -1.4509 3.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2120 -170.8602 -185.6438 -0.1255 12.2692 -3.8289

JOB |

Energies

Energy Value Units
SCF Done: -1564.21354037 Eh
Zero-point correction 0.429061 Eh
Thermal correction to Energy 0.461102 Eh
Thermal correction to Enthalpy 0.462046 Eh
Thermal correction to Gibbs Free Energy 0.359183 Eh
Sum of electronic and zero-point Energies -1563.784479 Eh
Sum of electronic and thermal Energies -1563.752438 Eh
Sum of electronic and thermal Enthalpies -1563.751494 Eh
Sum of electronic and thermal Free Energies -1563.854358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8109 1.3487 2.1227 3.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3093 -175.6999 -173.8712 6.0467 16.3641 13.2529

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