GENERAL INFO

Title: 000138858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71743
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: -290.741941375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 0.0647 -0.5298 0.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7033 -43.3075 -47.3044 0.5849 0.0363 -0.2563

JOB |

Energies

Energy Value Units
SCF Done: -290.741937252 Eh
Zero-point correction 0.177354 Eh
Thermal correction to Energy 0.187042 Eh
Thermal correction to Enthalpy 0.187986 Eh
Thermal correction to Gibbs Free Energy 0.143471 Eh
Sum of electronic and zero-point Energies -290.564583 Eh
Sum of electronic and thermal Energies -290.554895 Eh
Sum of electronic and thermal Enthalpies -290.553951 Eh
Sum of electronic and thermal Free Energies -290.598467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 0.0599 0.5465 0.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7323 -43.3354 -47.2274 -0.6054 0.1612 0.3183

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