GENERAL INFO

Title: 000077304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48131
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: -347.218851204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0055 -1.8350 1.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9728 -53.7113 -49.9411 -0.3454 -0.0017 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -347.218879395 Eh
Zero-point correction 0.217007 Eh
Thermal correction to Energy 0.228034 Eh
Thermal correction to Enthalpy 0.228978 Eh
Thermal correction to Gibbs Free Energy 0.180979 Eh
Sum of electronic and zero-point Energies -347.001872 Eh
Sum of electronic and thermal Energies -346.990846 Eh
Sum of electronic and thermal Enthalpies -346.989901 Eh
Sum of electronic and thermal Free Energies -347.037900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.8351 0.0028 1.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0080 -50.0925 -53.6757 0.0008 0.5007 -0.0037

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