GENERAL INFO

Title: 000009383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 33 N 3
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: -677.919876157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4665 2.1643 -0.9830 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
64.2732 -80.7210 -84.1519 -6.1492 7.8877 1.4338

JOB |

Energies

Energy Value Units
SCF Done: -677.919846243 Eh
Zero-point correction 0.457775 Eh
Thermal correction to Energy 0.479609 Eh
Thermal correction to Enthalpy 0.480554 Eh
Thermal correction to Gibbs Free Energy 0.405608 Eh
Sum of electronic and zero-point Energies -677.462071 Eh
Sum of electronic and thermal Energies -677.440237 Eh
Sum of electronic and thermal Enthalpies -677.439293 Eh
Sum of electronic and thermal Free Energies -677.514238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5753 0.8281 1.1743 1.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
64.6134 -80.2243 -85.3511 6.6274 -2.7318 0.6258

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