GENERAL INFO

Title: 000006603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3508
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: -447.764192480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0695 0.4230 0.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6107 -69.8806 -73.5216 0.0000 -0.0001 0.3305

JOB |

Energies

Energy Value Units
SCF Done: -447.764175616 Eh
Zero-point correction 0.292034 Eh
Thermal correction to Energy 0.304848 Eh
Thermal correction to Enthalpy 0.305793 Eh
Thermal correction to Gibbs Free Energy 0.255450 Eh
Sum of electronic and zero-point Energies -447.472142 Eh
Sum of electronic and thermal Energies -447.459327 Eh
Sum of electronic and thermal Enthalpies -447.458383 Eh
Sum of electronic and thermal Free Energies -447.508725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0877 0.4194 0.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6106 -69.9115 -73.5075 0.0001 0.0000 -0.4769

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