GENERAL INFO

Title: 000014310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9404
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: -444.198314415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6236 0.5702 -0.0154 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4262 -61.5855 -72.5257 -0.2291 -0.0241 -0.0294

JOB |

Energies

Energy Value Units
SCF Done: -444.198312289 Eh
Zero-point correction 0.226155 Eh
Thermal correction to Energy 0.237904 Eh
Thermal correction to Enthalpy 0.238848 Eh
Thermal correction to Gibbs Free Energy 0.187511 Eh
Sum of electronic and zero-point Energies -443.972157 Eh
Sum of electronic and thermal Energies -443.960409 Eh
Sum of electronic and thermal Enthalpies -443.959464 Eh
Sum of electronic and thermal Free Energies -444.010801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6252 -0.5627 0.0160 2.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6752 -61.5804 -72.5256 0.3456 0.0226 -0.0321

Report data Creative Commons License
This HTML file Creative Commons License