GENERAL INFO

Title: 000096878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -487.004371939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 -0.8948 0.3204 1.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7674 -76.4280 -78.5611 -1.9533 -0.0502 1.5078

JOB |

Energies

Energy Value Units
SCF Done: -487.004367116 Eh
Zero-point correction 0.324072 Eh
Thermal correction to Energy 0.337368 Eh
Thermal correction to Enthalpy 0.338312 Eh
Thermal correction to Gibbs Free Energy 0.285575 Eh
Sum of electronic and zero-point Energies -486.680295 Eh
Sum of electronic and thermal Energies -486.666999 Eh
Sum of electronic and thermal Enthalpies -486.666055 Eh
Sum of electronic and thermal Free Energies -486.718792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3576 -0.8928 0.3213 1.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7725 -76.4286 -78.5760 -1.9217 -0.0755 1.5192

Report data Creative Commons License
This HTML file Creative Commons License