GENERAL INFO

Title: 000145069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79596
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: -484.617042256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 1.3991 -0.0048 1.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4411 -73.3279 -73.6677 3.9334 -0.0139 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -484.617017166 Eh
Zero-point correction 0.283774 Eh
Thermal correction to Energy 0.293619 Eh
Thermal correction to Enthalpy 0.294563 Eh
Thermal correction to Gibbs Free Energy 0.250062 Eh
Sum of electronic and zero-point Energies -484.333243 Eh
Sum of electronic and thermal Energies -484.323398 Eh
Sum of electronic and thermal Enthalpies -484.322454 Eh
Sum of electronic and thermal Free Energies -484.366956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1252 -1.3961 -0.0008 1.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2137 -73.5456 -73.6673 3.9059 0.0026 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License