GENERAL INFO

Title: 000019476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15501
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: -484.648664612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 -0.3560 0.8619 0.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9923 -74.6857 -75.0975 -1.1092 2.7237 1.9605

JOB |

Energies

Energy Value Units
SCF Done: -484.648869788 Eh
Zero-point correction 0.281878 Eh
Thermal correction to Energy 0.292057 Eh
Thermal correction to Enthalpy 0.293002 Eh
Thermal correction to Gibbs Free Energy 0.247435 Eh
Sum of electronic and zero-point Energies -484.366992 Eh
Sum of electronic and thermal Energies -484.356812 Eh
Sum of electronic and thermal Enthalpies -484.355868 Eh
Sum of electronic and thermal Free Energies -484.401434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1867 -0.2397 0.9016 0.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9696 -74.1953 -75.6350 -0.7337 2.8060 1.8785

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