GENERAL INFO

Title: 000136093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -289.567745276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2096 0.0015 0.8211 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7040 -42.3268 -44.9317 -0.0018 -3.2706 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -289.567751585 Eh
Zero-point correction 0.162205 Eh
Thermal correction to Energy 0.167869 Eh
Thermal correction to Enthalpy 0.168813 Eh
Thermal correction to Gibbs Free Energy 0.133099 Eh
Sum of electronic and zero-point Energies -289.405546 Eh
Sum of electronic and thermal Energies -289.399883 Eh
Sum of electronic and thermal Enthalpies -289.398939 Eh
Sum of electronic and thermal Free Energies -289.434653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1919 0.0003 -0.8466 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6005 -42.3268 -45.1100 0.0003 -3.2821 0.0013

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