GENERAL INFO

Title: 000128147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 6
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: -1151.35704658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9839 0.1008 2.8969 7.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6177 -145.5886 -138.5042 -0.1171 -11.5890 0.2765

JOB |

Energies

Energy Value Units
SCF Done: -1151.35704809 Eh
Zero-point correction 0.408397 Eh
Thermal correction to Energy 0.435799 Eh
Thermal correction to Enthalpy 0.436743 Eh
Thermal correction to Gibbs Free Energy 0.347009 Eh
Sum of electronic and zero-point Energies -1150.948651 Eh
Sum of electronic and thermal Energies -1150.921249 Eh
Sum of electronic and thermal Enthalpies -1150.920305 Eh
Sum of electronic and thermal Free Energies -1151.010040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9838 -0.2930 -2.8838 7.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4071 -145.4560 -138.3803 -1.6423 11.5729 -1.0149

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