GENERAL INFO

Title: 000108264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 2
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: -817.554502918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 -0.3527 1.9004 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7687 -114.6314 -127.2650 0.0190 -2.0647 7.6676

JOB |

Energies

Energy Value Units
SCF Done: -817.554500562 Eh
Zero-point correction 0.477498 Eh
Thermal correction to Energy 0.503317 Eh
Thermal correction to Enthalpy 0.504261 Eh
Thermal correction to Gibbs Free Energy 0.416600 Eh
Sum of electronic and zero-point Energies -817.077002 Eh
Sum of electronic and thermal Energies -817.051184 Eh
Sum of electronic and thermal Enthalpies -817.050240 Eh
Sum of electronic and thermal Free Energies -817.137901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -0.3791 -1.8953 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7682 -114.8407 -127.0483 -0.0611 -2.0926 -7.8265

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