GENERAL INFO

Title: 000090865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60400
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: -346.049102640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9968 -0.5152 1.4289 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2679 -47.2947 -50.6655 2.5597 -2.1461 1.6024

JOB |

Energies

Energy Value Units
SCF Done: -346.049082731 Eh
Zero-point correction 0.199668 Eh
Thermal correction to Energy 0.208313 Eh
Thermal correction to Enthalpy 0.209257 Eh
Thermal correction to Gibbs Free Energy 0.166902 Eh
Sum of electronic and zero-point Energies -345.849415 Eh
Sum of electronic and thermal Energies -345.840770 Eh
Sum of electronic and thermal Enthalpies -345.839826 Eh
Sum of electronic and thermal Free Energies -345.882181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9776 0.4859 1.4523 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1366 -47.2921 -50.8687 2.6270 2.2640 -1.5979

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