GENERAL INFO

Title: 000024946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -447.778692489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.2283 -0.9321 0.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0855 -69.6381 -72.4508 -0.1633 0.7372 0.9302

JOB |

Energies

Energy Value Units
SCF Done: -447.778668667 Eh
Zero-point correction 0.294650 Eh
Thermal correction to Energy 0.307464 Eh
Thermal correction to Enthalpy 0.308408 Eh
Thermal correction to Gibbs Free Energy 0.254975 Eh
Sum of electronic and zero-point Energies -447.484019 Eh
Sum of electronic and thermal Energies -447.471204 Eh
Sum of electronic and thermal Enthalpies -447.470260 Eh
Sum of electronic and thermal Free Energies -447.523694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.2238 0.9332 0.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0877 -69.6302 -72.4526 0.1726 0.6832 -0.9576

Report data Creative Commons License
This HTML file Creative Commons License