GENERAL INFO

Title: 000061211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44980
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: -483.427765808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7835 0.3309 0.6137 1.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3233 -76.1210 -70.6945 0.9964 -1.1401 1.1796

JOB |

Energies

Energy Value Units
SCF Done: -483.427731724 Eh
Zero-point correction 0.253288 Eh
Thermal correction to Energy 0.266193 Eh
Thermal correction to Enthalpy 0.267137 Eh
Thermal correction to Gibbs Free Energy 0.212625 Eh
Sum of electronic and zero-point Energies -483.174443 Eh
Sum of electronic and thermal Energies -483.161539 Eh
Sum of electronic and thermal Enthalpies -483.160594 Eh
Sum of electronic and thermal Free Energies -483.215106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7473 -0.0601 -0.7332 1.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6972 -75.5869 -71.2161 -1.4589 -0.3595 2.0379

Report data Creative Commons License
This HTML file Creative Commons License