GENERAL INFO

Title: 000143849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77636
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: -432.947475288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 0.0011 -0.0600 0.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2684 -74.6041 -74.6617 -0.1610 -0.3637 0.2610

JOB |

Energies

Energy Value Units
SCF Done: -432.947478622 Eh
Zero-point correction 0.323074 Eh
Thermal correction to Energy 0.338381 Eh
Thermal correction to Enthalpy 0.339325 Eh
Thermal correction to Gibbs Free Energy 0.281180 Eh
Sum of electronic and zero-point Energies -432.624405 Eh
Sum of electronic and thermal Energies -432.609098 Eh
Sum of electronic and thermal Enthalpies -432.608154 Eh
Sum of electronic and thermal Free Energies -432.666298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 0.0000 0.0600 0.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2709 -74.5908 -74.6712 0.1733 0.3549 0.2653

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