GENERAL INFO

Title: 000093484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 3
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: -887.737441544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 -1.8666 0.5264 2.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1179 -126.7445 -114.9032 16.7700 -1.5648 -3.9014

JOB |

Energies

Energy Value Units
SCF Done: -887.737446311 Eh
Zero-point correction 0.388151 Eh
Thermal correction to Energy 0.413430 Eh
Thermal correction to Enthalpy 0.414374 Eh
Thermal correction to Gibbs Free Energy 0.326902 Eh
Sum of electronic and zero-point Energies -887.349295 Eh
Sum of electronic and thermal Energies -887.324017 Eh
Sum of electronic and thermal Enthalpies -887.323072 Eh
Sum of electronic and thermal Free Energies -887.410545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7848 -1.9399 0.4253 2.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5541 -128.9488 -115.0576 15.5394 -2.0849 -4.8363

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