GENERAL INFO

Title: 000160879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1489.04378310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8555 0.0886 1.2684 2.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6638 -179.7016 -164.6648 22.6416 3.8743 -4.5968

JOB |

Energies

Energy Value Units
SCF Done: -1489.04390557 Eh
Zero-point correction 0.427604 Eh
Thermal correction to Energy 0.456152 Eh
Thermal correction to Enthalpy 0.457096 Eh
Thermal correction to Gibbs Free Energy 0.369291 Eh
Sum of electronic and zero-point Energies -1488.616302 Eh
Sum of electronic and thermal Energies -1488.587754 Eh
Sum of electronic and thermal Enthalpies -1488.586810 Eh
Sum of electronic and thermal Free Energies -1488.674615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9038 0.0577 1.1954 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6953 -182.5590 -169.5431 14.1637 9.6737 -10.8161

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