GENERAL INFO

Title: 000222068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N
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: -447.785412638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 -0.7304 -0.5201 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1291 -75.9794 -69.6121 -3.2439 0.4102 -2.1196

JOB |

Energies

Energy Value Units
SCF Done: -447.785391990 Eh
Zero-point correction 0.293354 Eh
Thermal correction to Energy 0.306519 Eh
Thermal correction to Enthalpy 0.307463 Eh
Thermal correction to Gibbs Free Energy 0.255017 Eh
Sum of electronic and zero-point Energies -447.492038 Eh
Sum of electronic and thermal Energies -447.478873 Eh
Sum of electronic and thermal Enthalpies -447.477929 Eh
Sum of electronic and thermal Free Energies -447.530375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8587 -0.7281 -0.5400 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1691 -75.9877 -69.6209 -3.2346 0.3605 -2.2237

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