GENERAL INFO

Title: 000043925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -511.438387761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0447 0.0013 0.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8473 -88.1931 -87.3874 0.1993 -0.0682 0.1969

JOB |

Energies

Energy Value Units
SCF Done: -511.438385737 Eh
Zero-point correction 0.378459 Eh
Thermal correction to Energy 0.396565 Eh
Thermal correction to Enthalpy 0.397509 Eh
Thermal correction to Gibbs Free Energy 0.333411 Eh
Sum of electronic and zero-point Energies -511.059927 Eh
Sum of electronic and thermal Energies -511.041821 Eh
Sum of electronic and thermal Enthalpies -511.040877 Eh
Sum of electronic and thermal Free Energies -511.104975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0441 0.0005 0.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8616 -88.1868 -87.3788 0.2126 0.0615 -0.1787

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