GENERAL INFO

Title: 000074171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42559
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: -347.207099035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 0.0118 0.0103 0.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6855 -53.3560 -52.0330 -0.2141 1.1738 3.7913

JOB |

Energies

Energy Value Units
SCF Done: -347.207077064 Eh
Zero-point correction 0.218513 Eh
Thermal correction to Energy 0.229834 Eh
Thermal correction to Enthalpy 0.230778 Eh
Thermal correction to Gibbs Free Energy 0.179443 Eh
Sum of electronic and zero-point Energies -346.988564 Eh
Sum of electronic and thermal Energies -346.977243 Eh
Sum of electronic and thermal Enthalpies -346.976299 Eh
Sum of electronic and thermal Free Energies -347.027634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 0.0126 0.0093 0.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6806 -52.6609 -52.7330 -0.0713 1.1537 3.8572

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