GENERAL INFO

Title: 000139777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74192
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: -290.745491797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6477 -0.0028 -0.1934 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2689 -42.5321 -47.8477 -0.1469 -0.3227 -1.8533

JOB |

Energies

Energy Value Units
SCF Done: -290.745461229 Eh
Zero-point correction 0.178335 Eh
Thermal correction to Energy 0.187825 Eh
Thermal correction to Enthalpy 0.188770 Eh
Thermal correction to Gibbs Free Energy 0.144173 Eh
Sum of electronic and zero-point Energies -290.567126 Eh
Sum of electronic and thermal Energies -290.557636 Eh
Sum of electronic and thermal Enthalpies -290.556692 Eh
Sum of electronic and thermal Free Energies -290.601289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6518 -0.0228 0.1522 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3707 -42.0847 -48.2678 -0.0820 0.4126 0.9151

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