GENERAL INFO

Title: 000112483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88049
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: -511.447092067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0028 0.0851 0.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7360 -87.2976 -87.0091 0.5374 -0.0434 0.5318

JOB |

Energies

Energy Value Units
SCF Done: -511.447087304 Eh
Zero-point correction 0.379336 Eh
Thermal correction to Energy 0.397574 Eh
Thermal correction to Enthalpy 0.398518 Eh
Thermal correction to Gibbs Free Energy 0.331809 Eh
Sum of electronic and zero-point Energies -511.067751 Eh
Sum of electronic and thermal Energies -511.049514 Eh
Sum of electronic and thermal Enthalpies -511.048570 Eh
Sum of electronic and thermal Free Energies -511.115279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.0070 -0.0848 0.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7426 -87.2361 -87.0619 -0.5234 0.0754 0.5436

Report data Creative Commons License
This HTML file Creative Commons License