GENERAL INFO

Title: 000012391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32
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: -589.952803683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0609 0.0005 0.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6581 -101.0692 -97.6676 -0.0002 -0.0008 -0.0244

JOB |

Energies

Energy Value Units
SCF Done: -589.952804697 Eh
Zero-point correction 0.436913 Eh
Thermal correction to Energy 0.457919 Eh
Thermal correction to Enthalpy 0.458863 Eh
Thermal correction to Gibbs Free Energy 0.384396 Eh
Sum of electronic and zero-point Energies -589.515891 Eh
Sum of electronic and thermal Energies -589.494886 Eh
Sum of electronic and thermal Enthalpies -589.493942 Eh
Sum of electronic and thermal Free Energies -589.568408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0609 0.0000 0.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6581 -101.0689 -97.6674 0.0000 -0.0002 -0.0001

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