GENERAL INFO

Title: 000138360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72190
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: -347.238079850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3364 0.2900 -0.0155 0.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2240 -54.8928 -48.5765 6.3590 0.9471 0.0702

JOB |

Energies

Energy Value Units
SCF Done: -347.238075672 Eh
Zero-point correction 0.218405 Eh
Thermal correction to Energy 0.229662 Eh
Thermal correction to Enthalpy 0.230606 Eh
Thermal correction to Gibbs Free Energy 0.181498 Eh
Sum of electronic and zero-point Energies -347.019671 Eh
Sum of electronic and thermal Energies -347.008414 Eh
Sum of electronic and thermal Enthalpies -347.007469 Eh
Sum of electronic and thermal Free Energies -347.056577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3582 -0.2614 0.0239 0.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2177 -55.8782 -48.6074 -5.9100 -0.9071 -0.0344

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