GENERAL INFO

Title: 000020654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28
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: -663.672711831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0650 0.2639 -0.0725 0.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1981 -104.1071 -102.9799 -1.4795 0.0950 -1.0587

JOB |

Energies

Energy Value Units
SCF Done: -663.672706769 Eh
Zero-point correction 0.404540 Eh
Thermal correction to Energy 0.424633 Eh
Thermal correction to Enthalpy 0.425577 Eh
Thermal correction to Gibbs Free Energy 0.352659 Eh
Sum of electronic and zero-point Energies -663.268166 Eh
Sum of electronic and thermal Energies -663.248074 Eh
Sum of electronic and thermal Enthalpies -663.247129 Eh
Sum of electronic and thermal Free Energies -663.320047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0644 -0.2635 -0.0745 0.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2282 -104.1554 -102.9625 -1.3720 -0.4141 0.9983

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