GENERAL INFO

Title: 000101066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81043
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: -289.551220379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1300 1.3023 1.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3088 -41.2860 -48.2031 0.0000 -0.0002 -0.1814

JOB |

Energies

Energy Value Units
SCF Done: -289.551218090 Eh
Zero-point correction 0.157527 Eh
Thermal correction to Energy 0.165144 Eh
Thermal correction to Enthalpy 0.166088 Eh
Thermal correction to Gibbs Free Energy 0.126088 Eh
Sum of electronic and zero-point Energies -289.393691 Eh
Sum of electronic and thermal Energies -289.386075 Eh
Sum of electronic and thermal Enthalpies -289.385130 Eh
Sum of electronic and thermal Free Energies -289.425130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2679 -1.2810 1.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3101 -41.3534 -48.2541 0.0000 0.0000 -0.6318

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