GENERAL INFO

Title: 000014267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9444
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: -290.718144622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0665 0.0416 -1.5532 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9170 -44.0722 -46.8307 0.4259 1.7996 -0.2030

JOB |

Energies

Energy Value Units
SCF Done: -290.718115656 Eh
Zero-point correction 0.179290 Eh
Thermal correction to Energy 0.187917 Eh
Thermal correction to Enthalpy 0.188861 Eh
Thermal correction to Gibbs Free Energy 0.145814 Eh
Sum of electronic and zero-point Energies -290.538825 Eh
Sum of electronic and thermal Energies -290.530199 Eh
Sum of electronic and thermal Enthalpies -290.529255 Eh
Sum of electronic and thermal Free Energies -290.572302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 -0.2259 1.5373 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9394 -44.0730 -46.8951 -0.1910 -1.9689 0.2204

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