GENERAL INFO

Title: 000086541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24
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: -432.945832975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0624 0.1213 0.0720 0.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1369 -74.5188 -73.4662 0.2943 -0.1589 -0.0239

JOB |

Energies

Energy Value Units
SCF Done: -432.945824192 Eh
Zero-point correction 0.324825 Eh
Thermal correction to Energy 0.340115 Eh
Thermal correction to Enthalpy 0.341059 Eh
Thermal correction to Gibbs Free Energy 0.282368 Eh
Sum of electronic and zero-point Energies -432.620999 Eh
Sum of electronic and thermal Energies -432.605710 Eh
Sum of electronic and thermal Enthalpies -432.604765 Eh
Sum of electronic and thermal Free Energies -432.663457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -0.1238 -0.0676 0.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1422 -74.5172 -73.4632 -0.2844 0.1605 0.0132

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