GENERAL INFO

Title: 000211729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.437241599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5462 0.9456 -0.2518 1.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1433 -71.0729 -75.4321 -0.6896 -1.0588 1.5151

JOB |

Energies

Energy Value Units
SCF Done: -483.437233710 Eh
Zero-point correction 0.253658 Eh
Thermal correction to Energy 0.266535 Eh
Thermal correction to Enthalpy 0.267479 Eh
Thermal correction to Gibbs Free Energy 0.212977 Eh
Sum of electronic and zero-point Energies -483.183576 Eh
Sum of electronic and thermal Energies -483.170699 Eh
Sum of electronic and thermal Enthalpies -483.169754 Eh
Sum of electronic and thermal Free Energies -483.224257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4973 -0.8726 -0.4957 1.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4347 -70.5628 -75.9450 -0.7443 0.8533 -0.2783

Report data Creative Commons License
This HTML file Creative Commons License