GENERAL INFO

Title: 000096034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64622
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: -290.773121724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5091 -0.2346 0.9945 1.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9327 -43.7837 -46.0206 -0.5963 0.9716 1.6491

JOB |

Energies

Energy Value Units
SCF Done: -290.773130133 Eh
Zero-point correction 0.181361 Eh
Thermal correction to Energy 0.189333 Eh
Thermal correction to Enthalpy 0.190277 Eh
Thermal correction to Gibbs Free Energy 0.149119 Eh
Sum of electronic and zero-point Energies -290.591769 Eh
Sum of electronic and thermal Energies -290.583797 Eh
Sum of electronic and thermal Enthalpies -290.582853 Eh
Sum of electronic and thermal Free Energies -290.624012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 0.2126 0.9962 1.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9430 -43.7039 -46.1562 -0.5855 -1.0055 -1.5878

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