GENERAL INFO

Title: 000024979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16535
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: -444.188920837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9230 -0.5711 -0.6507 1.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3931 -66.1111 -67.1273 2.7118 -0.1711 2.8322

JOB |

Energies

Energy Value Units
SCF Done: -444.188979213 Eh
Zero-point correction 0.226021 Eh
Thermal correction to Energy 0.237439 Eh
Thermal correction to Enthalpy 0.238383 Eh
Thermal correction to Gibbs Free Energy 0.188335 Eh
Sum of electronic and zero-point Energies -443.962958 Eh
Sum of electronic and thermal Energies -443.951540 Eh
Sum of electronic and thermal Enthalpies -443.950596 Eh
Sum of electronic and thermal Free Energies -444.000645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9079 0.6317 0.6151 1.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9793 -65.7222 -67.2110 -2.9191 0.6206 2.6982

Report data Creative Commons License
This HTML file Creative Commons License