GENERAL INFO

Title: 000048312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -621.429506501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0219 -5.2288 0.0058 5.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
69.6850 -70.5068 -78.4430 0.0298 8.1699 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -621.429478571 Eh
Zero-point correction 0.419661 Eh
Thermal correction to Energy 0.439217 Eh
Thermal correction to Enthalpy 0.440162 Eh
Thermal correction to Gibbs Free Energy 0.370567 Eh
Sum of electronic and zero-point Energies -621.009818 Eh
Sum of electronic and thermal Energies -620.990261 Eh
Sum of electronic and thermal Enthalpies -620.989317 Eh
Sum of electronic and thermal Free Energies -621.058912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -4.7608 -0.0001 4.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1243 -70.9933 -78.8861 -0.0034 0.9749 -0.0020

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