GENERAL INFO

Title: 000007974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -290.775893011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0654 0.1837 0.9430 0.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1507 -43.1007 -46.5116 -0.2841 -0.6999 1.2466

JOB |

Energies

Energy Value Units
SCF Done: -290.775882887 Eh
Zero-point correction 0.182852 Eh
Thermal correction to Energy 0.190087 Eh
Thermal correction to Enthalpy 0.191031 Eh
Thermal correction to Gibbs Free Energy 0.152193 Eh
Sum of electronic and zero-point Energies -290.593031 Eh
Sum of electronic and thermal Energies -290.585796 Eh
Sum of electronic and thermal Enthalpies -290.584852 Eh
Sum of electronic and thermal Free Energies -290.623690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0608 -0.2016 0.9397 0.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1635 -43.0483 -46.5782 -0.2772 0.6651 -1.1933

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