GENERAL INFO

Title: 000107065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -737.613738550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5906 -0.6155 -0.4404 3.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9908 -107.0172 -108.1773 -3.4824 -1.4313 2.9092

JOB |

Energies

Energy Value Units
SCF Done: -737.613613986 Eh
Zero-point correction 0.387287 Eh
Thermal correction to Energy 0.405810 Eh
Thermal correction to Enthalpy 0.406754 Eh
Thermal correction to Gibbs Free Energy 0.342571 Eh
Sum of electronic and zero-point Energies -737.226327 Eh
Sum of electronic and thermal Energies -737.207804 Eh
Sum of electronic and thermal Enthalpies -737.206860 Eh
Sum of electronic and thermal Free Energies -737.271043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6161 -0.4879 -0.3929 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2730 -105.6386 -109.1804 -1.9858 -1.2818 2.5790

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