GENERAL INFO

Title: 000014076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2
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: -306.740525962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9680 0.7159 0.8369 1.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6245 -41.5714 -44.9874 -2.9540 5.5632 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -306.740510020 Eh
Zero-point correction 0.168301 Eh
Thermal correction to Energy 0.176892 Eh
Thermal correction to Enthalpy 0.177837 Eh
Thermal correction to Gibbs Free Energy 0.134994 Eh
Sum of electronic and zero-point Energies -306.572209 Eh
Sum of electronic and thermal Energies -306.563618 Eh
Sum of electronic and thermal Enthalpies -306.562673 Eh
Sum of electronic and thermal Free Energies -306.605516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 0.6531 0.8979 1.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2019 -41.7963 -45.0698 -3.7161 5.3044 0.5465

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