GENERAL INFO

Title: 000110778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88856
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: -347.227283577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1857 -1.7879 -0.7811 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3680 -58.0390 -49.7295 3.8047 1.5172 -2.4894

JOB |

Energies

Energy Value Units
SCF Done: -347.227330323 Eh
Zero-point correction 0.218327 Eh
Thermal correction to Energy 0.229119 Eh
Thermal correction to Enthalpy 0.230063 Eh
Thermal correction to Gibbs Free Energy 0.182944 Eh
Sum of electronic and zero-point Energies -347.009003 Eh
Sum of electronic and thermal Energies -346.998211 Eh
Sum of electronic and thermal Enthalpies -346.997267 Eh
Sum of electronic and thermal Free Energies -347.044386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0425 -1.8156 -0.9108 2.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8329 -58.3342 -50.1635 3.2105 1.5730 -3.2388

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