GENERAL INFO

Title: 000022320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19185
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: -290.735116455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6788 -0.1752 -0.3559 0.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6754 -45.1791 -45.6922 0.3965 1.2588 -0.5073

JOB |

Energies

Energy Value Units
SCF Done: -290.735108285 Eh
Zero-point correction 0.177704 Eh
Thermal correction to Energy 0.186955 Eh
Thermal correction to Enthalpy 0.187900 Eh
Thermal correction to Gibbs Free Energy 0.144084 Eh
Sum of electronic and zero-point Energies -290.557404 Eh
Sum of electronic and thermal Energies -290.548153 Eh
Sum of electronic and thermal Enthalpies -290.547209 Eh
Sum of electronic and thermal Free Energies -290.591024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6797 -0.1765 -0.3535 0.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7457 -45.2231 -45.6467 0.3872 1.2409 -0.5381

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