GENERAL INFO

Title: 000198037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120552
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: -346.034153748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1131 -0.7339 1.4710 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8810 -49.2986 -50.9643 -2.9988 1.6390 0.7394

JOB |

Energies

Energy Value Units
SCF Done: -346.034176112 Eh
Zero-point correction 0.198461 Eh
Thermal correction to Energy 0.207048 Eh
Thermal correction to Enthalpy 0.207992 Eh
Thermal correction to Gibbs Free Energy 0.166076 Eh
Sum of electronic and zero-point Energies -345.835715 Eh
Sum of electronic and thermal Energies -345.827128 Eh
Sum of electronic and thermal Enthalpies -345.826184 Eh
Sum of electronic and thermal Free Energies -345.868100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 0.7872 1.4715 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7134 -49.5778 -51.0341 -3.2303 -1.6955 -0.8589

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