GENERAL INFO

Title: 000168475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -344.754350514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 -0.2121 0.0406 0.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3207 -49.0217 -50.9387 -1.7491 -0.7842 3.5738

JOB |

Energies

Energy Value Units
SCF Done: -344.754351746 Eh
Zero-point correction 0.171656 Eh
Thermal correction to Energy 0.181877 Eh
Thermal correction to Enthalpy 0.182821 Eh
Thermal correction to Gibbs Free Energy 0.134236 Eh
Sum of electronic and zero-point Energies -344.582696 Eh
Sum of electronic and thermal Energies -344.572475 Eh
Sum of electronic and thermal Enthalpies -344.571531 Eh
Sum of electronic and thermal Free Energies -344.620116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 0.1324 0.1703 0.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3208 -46.3088 -53.6462 -1.8335 -0.5512 0.5004

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