GENERAL INFO

Title: 000009513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -560.742074203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6015 0.1909 -0.6886 0.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4798 -81.2981 -88.2150 1.6905 0.8203 -2.1848

JOB |

Energies

Energy Value Units
SCF Done: -560.742070076 Eh
Zero-point correction 0.290623 Eh
Thermal correction to Energy 0.303752 Eh
Thermal correction to Enthalpy 0.304696 Eh
Thermal correction to Gibbs Free Energy 0.248791 Eh
Sum of electronic and zero-point Energies -560.451447 Eh
Sum of electronic and thermal Energies -560.438318 Eh
Sum of electronic and thermal Enthalpies -560.437374 Eh
Sum of electronic and thermal Free Energies -560.493279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6015 -0.1824 -0.6910 0.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6477 -81.3493 -88.2274 1.6491 -0.8966 2.2048

Report data Creative Commons License
This HTML file Creative Commons License