GENERAL INFO

Title: 000085238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54401
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: -347.225007177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0068 1.9479 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4074 -53.2135 -52.2046 -2.5134 -0.0114 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -347.225011606 Eh
Zero-point correction 0.218684 Eh
Thermal correction to Energy 0.229860 Eh
Thermal correction to Enthalpy 0.230804 Eh
Thermal correction to Gibbs Free Energy 0.181440 Eh
Sum of electronic and zero-point Energies -347.006327 Eh
Sum of electronic and thermal Energies -346.995152 Eh
Sum of electronic and thermal Enthalpies -346.994208 Eh
Sum of electronic and thermal Free Energies -347.043571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0003 -1.9480 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3277 -53.2932 -52.3573 2.4511 0.0020 0.0002

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