GENERAL INFO

Title: 000138290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.067256285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3471 -0.0732 0.1564 0.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7924 -67.0851 -66.4156 -0.7002 1.2669 -0.7645

JOB |

Energies

Energy Value Units
SCF Done: -428.067252897 Eh
Zero-point correction 0.235823 Eh
Thermal correction to Energy 0.247758 Eh
Thermal correction to Enthalpy 0.248702 Eh
Thermal correction to Gibbs Free Energy 0.197729 Eh
Sum of electronic and zero-point Energies -427.831430 Eh
Sum of electronic and thermal Energies -427.819495 Eh
Sum of electronic and thermal Enthalpies -427.818550 Eh
Sum of electronic and thermal Free Energies -427.869524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3460 0.1683 -0.0428 0.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7832 -65.8963 -67.5641 1.3649 -0.2511 -0.1870

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