GENERAL INFO

Title: 000104499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.461556095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 2.1154 -0.0848 2.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8524 -67.0536 -79.3061 -0.4428 0.1895 -1.2456

JOB |

Energies

Energy Value Units
SCF Done: -483.461604321 Eh
Zero-point correction 0.253765 Eh
Thermal correction to Energy 0.266887 Eh
Thermal correction to Enthalpy 0.267832 Eh
Thermal correction to Gibbs Free Energy 0.215383 Eh
Sum of electronic and zero-point Energies -483.207839 Eh
Sum of electronic and thermal Energies -483.194717 Eh
Sum of electronic and thermal Enthalpies -483.193773 Eh
Sum of electronic and thermal Free Energies -483.246221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 -2.0021 -0.6863 2.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8821 -68.9835 -77.6445 -0.1967 -0.9099 4.2411

Report data Creative Commons License
This HTML file Creative Commons License