GENERAL INFO

Title: 000008037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -347.207718939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0079 -0.0008 0.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5179 -49.5956 -56.3700 -0.0617 2.8299 -0.3337

JOB |

Energies

Energy Value Units
SCF Done: -347.207682134 Eh
Zero-point correction 0.216930 Eh
Thermal correction to Energy 0.227091 Eh
Thermal correction to Enthalpy 0.228035 Eh
Thermal correction to Gibbs Free Energy 0.182096 Eh
Sum of electronic and zero-point Energies -346.990753 Eh
Sum of electronic and thermal Energies -346.980591 Eh
Sum of electronic and thermal Enthalpies -346.979647 Eh
Sum of electronic and thermal Free Energies -347.025586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0080 0.0006 0.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3074 -49.5903 -56.5867 0.1134 -2.5242 -0.0317

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