GENERAL INFO

Title: 000079671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51175
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -621.991808948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -1.0883 1.9242 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9955 -99.8918 -96.8640 6.9275 -12.7380 4.0501

JOB |

Energies

Energy Value Units
SCF Done: -621.991763925 Eh
Zero-point correction 0.414254 Eh
Thermal correction to Energy 0.435256 Eh
Thermal correction to Enthalpy 0.436200 Eh
Thermal correction to Gibbs Free Energy 0.361168 Eh
Sum of electronic and zero-point Energies -621.577510 Eh
Sum of electronic and thermal Energies -621.556508 Eh
Sum of electronic and thermal Enthalpies -621.555564 Eh
Sum of electronic and thermal Free Energies -621.630596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3520 0.9876 1.9757 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8401 -99.5158 -97.4913 6.2238 13.0282 -4.2803

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