GENERAL INFO

Title: 000078302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53205
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: -347.217509534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5499 -0.9832 0.4132 1.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5039 -50.5389 -53.9568 2.2892 -2.0926 -0.2377

JOB |

Energies

Energy Value Units
SCF Done: -347.217520831 Eh
Zero-point correction 0.218136 Eh
Thermal correction to Energy 0.229007 Eh
Thermal correction to Enthalpy 0.229951 Eh
Thermal correction to Gibbs Free Energy 0.181602 Eh
Sum of electronic and zero-point Energies -346.999384 Eh
Sum of electronic and thermal Energies -346.988514 Eh
Sum of electronic and thermal Enthalpies -346.987570 Eh
Sum of electronic and thermal Free Energies -347.035919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5354 0.9818 -0.4352 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3806 -50.5622 -54.0651 -2.2731 1.9663 -0.1912

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