GENERAL INFO

Title: 000026727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18957
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: -483.455128376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8608 -0.3896 1.0338 1.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1297 -68.9306 -76.5943 -0.5837 -8.4338 -1.4753

JOB |

Energies

Energy Value Units
SCF Done: -483.455149864 Eh
Zero-point correction 0.252659 Eh
Thermal correction to Energy 0.266171 Eh
Thermal correction to Enthalpy 0.267115 Eh
Thermal correction to Gibbs Free Energy 0.212666 Eh
Sum of electronic and zero-point Energies -483.202491 Eh
Sum of electronic and thermal Energies -483.188979 Eh
Sum of electronic and thermal Enthalpies -483.188034 Eh
Sum of electronic and thermal Free Energies -483.242483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8676 0.4975 -0.9810 1.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8583 -68.6994 -77.0249 -0.4967 8.2830 -0.6087

Report data Creative Commons License
This HTML file Creative Commons License