GENERAL INFO

Title: 000113171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -346.044886625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 -0.8128 0.6286 1.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4010 -51.1492 -49.9660 -4.0487 0.2503 0.3914

JOB |

Energies

Energy Value Units
SCF Done: -346.044883634 Eh
Zero-point correction 0.198973 Eh
Thermal correction to Energy 0.207387 Eh
Thermal correction to Enthalpy 0.208331 Eh
Thermal correction to Gibbs Free Energy 0.165596 Eh
Sum of electronic and zero-point Energies -345.845911 Eh
Sum of electronic and thermal Energies -345.837497 Eh
Sum of electronic and thermal Enthalpies -345.836553 Eh
Sum of electronic and thermal Free Energies -345.879288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3451 0.8111 0.6324 1.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4070 -51.2426 -49.9634 -3.9878 -0.2577 -0.3845

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