GENERAL INFO

Title: 000136435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 O 1
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: -743.592667207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9703 0.2347 0.0888 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9334 -118.8230 -118.0487 -7.5764 -1.6177 0.7828

JOB |

Energies

Energy Value Units
SCF Done: -743.592655809 Eh
Zero-point correction 0.496355 Eh
Thermal correction to Energy 0.521257 Eh
Thermal correction to Enthalpy 0.522201 Eh
Thermal correction to Gibbs Free Energy 0.437064 Eh
Sum of electronic and zero-point Energies -743.096300 Eh
Sum of electronic and thermal Energies -743.071399 Eh
Sum of electronic and thermal Enthalpies -743.070455 Eh
Sum of electronic and thermal Free Energies -743.155592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9715 -0.2258 0.0836 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0114 -118.7712 -118.0476 -7.6843 1.5744 -0.8054

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