GENERAL INFO

Title: 000141450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73349
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: -290.759765350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 -0.1748 -1.4846 1.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2353 -45.5603 -45.8869 -1.0525 -0.3063 -0.3250

JOB |

Energies

Energy Value Units
SCF Done: -290.759772114 Eh
Zero-point correction 0.177746 Eh
Thermal correction to Energy 0.187190 Eh
Thermal correction to Enthalpy 0.188134 Eh
Thermal correction to Gibbs Free Energy 0.143337 Eh
Sum of electronic and zero-point Energies -290.582026 Eh
Sum of electronic and thermal Energies -290.572582 Eh
Sum of electronic and thermal Enthalpies -290.571638 Eh
Sum of electronic and thermal Free Energies -290.616435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4834 0.0705 1.4911 1.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1521 -45.5975 -45.9389 0.8864 0.3913 -0.4305

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