GENERAL INFO

Title: 000161299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101732
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: -447.784155836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2952 -0.0682 -0.3920 1.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3738 -71.7283 -69.2349 -3.3610 -0.2372 -1.2187

JOB |

Energies

Energy Value Units
SCF Done: -447.784155177 Eh
Zero-point correction 0.293752 Eh
Thermal correction to Energy 0.306891 Eh
Thermal correction to Enthalpy 0.307835 Eh
Thermal correction to Gibbs Free Energy 0.254922 Eh
Sum of electronic and zero-point Energies -447.490403 Eh
Sum of electronic and thermal Energies -447.477264 Eh
Sum of electronic and thermal Enthalpies -447.476320 Eh
Sum of electronic and thermal Free Energies -447.529234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2952 0.0502 -0.3952 1.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4268 -71.6179 -69.3364 -3.3529 0.3871 1.3113

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