GENERAL INFO

Title: 000056422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1
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: -484.596197960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5418 -0.1534 -0.6843 0.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4968 -73.9574 -75.2293 1.0345 -0.9478 0.3159

JOB |

Energies

Energy Value Units
SCF Done: -484.596289954 Eh
Zero-point correction 0.277078 Eh
Thermal correction to Energy 0.289441 Eh
Thermal correction to Enthalpy 0.290385 Eh
Thermal correction to Gibbs Free Energy 0.237485 Eh
Sum of electronic and zero-point Energies -484.319212 Eh
Sum of electronic and thermal Energies -484.306849 Eh
Sum of electronic and thermal Enthalpies -484.305905 Eh
Sum of electronic and thermal Free Energies -484.358804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5249 -0.0107 0.7140 0.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4537 -74.1501 -75.0973 -1.2119 -0.7419 -0.5915

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