GENERAL INFO

Title: 000043963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29030
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: -511.449207149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 0.0559 0.0689 0.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7453 -87.6458 -86.8329 0.5212 -0.0270 0.2507

JOB |

Energies

Energy Value Units
SCF Done: -511.449004673 Eh
Zero-point correction 0.378902 Eh
Thermal correction to Energy 0.396444 Eh
Thermal correction to Enthalpy 0.397389 Eh
Thermal correction to Gibbs Free Energy 0.332393 Eh
Sum of electronic and zero-point Energies -511.070103 Eh
Sum of electronic and thermal Energies -511.052560 Eh
Sum of electronic and thermal Enthalpies -511.051616 Eh
Sum of electronic and thermal Free Energies -511.116612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 0.0458 -0.0757 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7498 -87.6995 -86.7775 -0.5220 0.0504 -0.1331

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