GENERAL INFO

Title: 000156009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95718
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: -817.552680347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8378 0.4044 -1.2847 1.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0944 -111.7867 -125.2236 4.9368 -10.8274 -1.4043

JOB |

Energies

Energy Value Units
SCF Done: -817.552696770 Eh
Zero-point correction 0.477674 Eh
Thermal correction to Energy 0.503255 Eh
Thermal correction to Enthalpy 0.504200 Eh
Thermal correction to Gibbs Free Energy 0.416009 Eh
Sum of electronic and zero-point Energies -817.075022 Eh
Sum of electronic and thermal Energies -817.049441 Eh
Sum of electronic and thermal Enthalpies -817.048497 Eh
Sum of electronic and thermal Free Energies -817.136688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8297 0.5388 -1.2398 1.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9933 -111.7861 -125.4431 6.2538 -10.3707 0.0786

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