GENERAL INFO

Title: 000069966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 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: -543.495343823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -1.3468 2.0733 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2319 -86.8477 -84.1076 -0.0001 0.0015 4.1690

JOB |

Energies

Energy Value Units
SCF Done: -543.495284157 Eh
Zero-point correction 0.358825 Eh
Thermal correction to Energy 0.377106 Eh
Thermal correction to Enthalpy 0.378050 Eh
Thermal correction to Gibbs Free Energy 0.310099 Eh
Sum of electronic and zero-point Energies -543.136459 Eh
Sum of electronic and thermal Energies -543.118178 Eh
Sum of electronic and thermal Enthalpies -543.117234 Eh
Sum of electronic and thermal Free Energies -543.185185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2188 2.1510 2.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2325 -86.3493 -84.7320 -0.0007 -0.0004 -4.3484

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