GENERAL INFO

Title: 000032367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -716.478981888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6002 -0.1391 -0.2103 0.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8895 -109.6523 -110.2485 3.0480 1.6354 1.8421

JOB |

Energies

Energy Value Units
SCF Done: -716.479035389 Eh
Zero-point correction 0.456614 Eh
Thermal correction to Energy 0.479765 Eh
Thermal correction to Enthalpy 0.480709 Eh
Thermal correction to Gibbs Free Energy 0.401609 Eh
Sum of electronic and zero-point Energies -716.022422 Eh
Sum of electronic and thermal Energies -715.999270 Eh
Sum of electronic and thermal Enthalpies -715.998326 Eh
Sum of electronic and thermal Free Energies -716.077426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5863 -0.1755 0.2202 0.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6101 -109.5483 -110.6462 -3.1673 1.2537 -1.6008

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