GENERAL INFO

Title: 000198319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -444.153190321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 -1.2494 -0.2803 1.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0187 -64.6656 -69.8695 -0.8135 0.1834 0.7095

JOB |

Energies

Energy Value Units
SCF Done: -444.153189756 Eh
Zero-point correction 0.224404 Eh
Thermal correction to Energy 0.236109 Eh
Thermal correction to Enthalpy 0.237054 Eh
Thermal correction to Gibbs Free Energy 0.186262 Eh
Sum of electronic and zero-point Energies -443.928786 Eh
Sum of electronic and thermal Energies -443.917080 Eh
Sum of electronic and thermal Enthalpies -443.916136 Eh
Sum of electronic and thermal Free Energies -443.966928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2098 -1.2712 0.1421 1.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0095 -64.6230 -69.9520 0.6890 0.0817 -0.1878

Report data Creative Commons License
This HTML file Creative Commons License