GENERAL INFO

Title: 000123152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91544
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: -289.557581293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3161 0.7962 -0.7691 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2912 -40.5882 -43.5851 1.9764 -1.1482 0.8765

JOB |

Energies

Energy Value Units
SCF Done: -289.557581352 Eh
Zero-point correction 0.160147 Eh
Thermal correction to Energy 0.166782 Eh
Thermal correction to Enthalpy 0.167726 Eh
Thermal correction to Gibbs Free Energy 0.129915 Eh
Sum of electronic and zero-point Energies -289.397434 Eh
Sum of electronic and thermal Energies -289.390799 Eh
Sum of electronic and thermal Enthalpies -289.389855 Eh
Sum of electronic and thermal Free Energies -289.427666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2954 0.8063 0.8191 2.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5022 -40.5944 -43.6832 -2.0614 -1.3632 -0.8984

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