GENERAL INFO

Title: 000089521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58000
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: -347.252038079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8404 0.9526 -0.8997 3.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2080 -54.6754 -49.6757 5.7858 -0.8507 1.8471

JOB |

Energies

Energy Value Units
SCF Done: -347.252075576 Eh
Zero-point correction 0.218123 Eh
Thermal correction to Energy 0.228872 Eh
Thermal correction to Enthalpy 0.229816 Eh
Thermal correction to Gibbs Free Energy 0.183482 Eh
Sum of electronic and zero-point Energies -347.033953 Eh
Sum of electronic and thermal Energies -347.023204 Eh
Sum of electronic and thermal Enthalpies -347.022260 Eh
Sum of electronic and thermal Free Energies -347.068594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8255 -0.8842 -1.0095 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4041 -54.3895 -50.0038 5.7283 1.3412 -2.2625

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