GENERAL INFO

Title: 000037450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 36 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: -701.191728329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 0.7201 0.1207 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
294.2489 -95.1787 -93.9222 -0.2985 -0.1609 -0.0536

JOB |

Energies

Energy Value Units
SCF Done: -701.191772821 Eh
Zero-point correction 0.498294 Eh
Thermal correction to Energy 0.521581 Eh
Thermal correction to Enthalpy 0.522525 Eh
Thermal correction to Gibbs Free Energy 0.444047 Eh
Sum of electronic and zero-point Energies -700.693479 Eh
Sum of electronic and thermal Energies -700.670192 Eh
Sum of electronic and thermal Enthalpies -700.669248 Eh
Sum of electronic and thermal Free Energies -700.747726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4058 0.0919 0.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
294.2429 -95.2181 -93.9202 -0.0020 -0.0028 -0.0190

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