GENERAL INFO

Title: 000109482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -488.221279626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3441 -0.0705 -1.1931 1.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5041 -78.3251 -81.3774 -0.2139 7.9792 -1.0515

JOB |

Energies

Energy Value Units
SCF Done: -488.221283854 Eh
Zero-point correction 0.341543 Eh
Thermal correction to Energy 0.358485 Eh
Thermal correction to Enthalpy 0.359430 Eh
Thermal correction to Gibbs Free Energy 0.295148 Eh
Sum of electronic and zero-point Energies -487.879741 Eh
Sum of electronic and thermal Energies -487.862798 Eh
Sum of electronic and thermal Enthalpies -487.861854 Eh
Sum of electronic and thermal Free Energies -487.926136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3507 -0.0696 1.1913 1.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4161 -78.3213 -81.5014 0.2207 7.9404 1.0278

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