GENERAL INFO

Title: 000116123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 O 4
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: -968.992743398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 1.0444 2.5154 3.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4196 -131.0790 -135.8998 -0.4679 11.9915 0.9595

JOB |

Energies

Energy Value Units
SCF Done: -968.992562906 Eh
Zero-point correction 0.507286 Eh
Thermal correction to Energy 0.534200 Eh
Thermal correction to Enthalpy 0.535145 Eh
Thermal correction to Gibbs Free Energy 0.447453 Eh
Sum of electronic and zero-point Energies -968.485277 Eh
Sum of electronic and thermal Energies -968.458362 Eh
Sum of electronic and thermal Enthalpies -968.457418 Eh
Sum of electronic and thermal Free Energies -968.545110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -1.7660 2.0748 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5152 -127.5375 -139.4900 8.0999 -4.6908 2.5831

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