GENERAL INFO

Title: 000104444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -448.964924319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2040 1.0796 0.0268 1.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9619 -73.4008 -71.8566 -2.3156 0.5206 1.7028

JOB |

Energies

Energy Value Units
SCF Done: -448.964917572 Eh
Zero-point correction 0.313651 Eh
Thermal correction to Energy 0.328900 Eh
Thermal correction to Enthalpy 0.329844 Eh
Thermal correction to Gibbs Free Energy 0.270246 Eh
Sum of electronic and zero-point Energies -448.651267 Eh
Sum of electronic and thermal Energies -448.636018 Eh
Sum of electronic and thermal Enthalpies -448.635074 Eh
Sum of electronic and thermal Free Energies -448.694672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2483 -1.0708 -0.0029 1.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7925 -73.4838 -71.9258 -2.2588 -0.5034 -1.7440

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