GENERAL INFO

Title: 000047378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -488.213493493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9574 0.1048 -0.0562 0.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4243 -77.9968 -79.8125 0.6865 1.9751 0.9013

JOB |

Energies

Energy Value Units
SCF Done: -488.213491847 Eh
Zero-point correction 0.341047 Eh
Thermal correction to Energy 0.357617 Eh
Thermal correction to Enthalpy 0.358562 Eh
Thermal correction to Gibbs Free Energy 0.297601 Eh
Sum of electronic and zero-point Energies -487.872444 Eh
Sum of electronic and thermal Energies -487.855874 Eh
Sum of electronic and thermal Enthalpies -487.854930 Eh
Sum of electronic and thermal Free Energies -487.915891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 -0.0858 -0.0553 0.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4050 -78.0556 -79.7890 0.7268 -2.0378 -0.8914

Report data Creative Commons License
This HTML file Creative Commons License