GENERAL INFO

Title: 000219122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N
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: -487.029462007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0767 -0.6905 -0.4369 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4496 -79.3472 -75.3617 -0.9322 0.5786 -1.2724

JOB |

Energies

Energy Value Units
SCF Done: -487.029381157 Eh
Zero-point correction 0.322243 Eh
Thermal correction to Energy 0.336533 Eh
Thermal correction to Enthalpy 0.337477 Eh
Thermal correction to Gibbs Free Energy 0.279655 Eh
Sum of electronic and zero-point Energies -486.707138 Eh
Sum of electronic and thermal Energies -486.692848 Eh
Sum of electronic and thermal Enthalpies -486.691904 Eh
Sum of electronic and thermal Free Energies -486.749726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0803 -0.6601 -0.4738 1.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3095 -79.1726 -75.5374 -0.9313 0.5459 -1.5020

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