GENERAL INFO

Title: 000136344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.987935701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9080 -0.8540 -0.7575 1.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7765 -109.8748 -111.8975 -1.3399 -1.1255 2.0919

JOB |

Energies

Energy Value Units
SCF Done: -750.987927484 Eh
Zero-point correction 0.406796 Eh
Thermal correction to Energy 0.422425 Eh
Thermal correction to Enthalpy 0.423369 Eh
Thermal correction to Gibbs Free Energy 0.365420 Eh
Sum of electronic and zero-point Energies -750.581131 Eh
Sum of electronic and thermal Energies -750.565503 Eh
Sum of electronic and thermal Enthalpies -750.564559 Eh
Sum of electronic and thermal Free Energies -750.622508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8456 0.9149 0.7583 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6165 -110.1001 -111.8895 1.1059 1.3110 1.9922

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