GENERAL INFO

Title: 000076888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48432
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: -347.238364928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.8723 -0.4864 1.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3076 -53.3475 -52.3560 5.2540 -3.2684 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -347.238365849 Eh
Zero-point correction 0.218535 Eh
Thermal correction to Energy 0.229728 Eh
Thermal correction to Enthalpy 0.230672 Eh
Thermal correction to Gibbs Free Energy 0.181558 Eh
Sum of electronic and zero-point Energies -347.019830 Eh
Sum of electronic and thermal Energies -347.008638 Eh
Sum of electronic and thermal Enthalpies -347.007694 Eh
Sum of electronic and thermal Free Energies -347.056808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3612 0.8833 0.4772 1.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4853 -53.2505 -52.3449 -5.2933 3.3234 -0.0261

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