GENERAL INFO

Title: 000080149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50865
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: -716.487827782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 -0.6924 0.0206 0.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3457 -108.8509 -110.6679 -1.2170 0.6518 2.4351

JOB |

Energies

Energy Value Units
SCF Done: -716.487721407 Eh
Zero-point correction 0.456842 Eh
Thermal correction to Energy 0.479232 Eh
Thermal correction to Enthalpy 0.480176 Eh
Thermal correction to Gibbs Free Energy 0.401682 Eh
Sum of electronic and zero-point Energies -716.030879 Eh
Sum of electronic and thermal Energies -716.008489 Eh
Sum of electronic and thermal Enthalpies -716.007545 Eh
Sum of electronic and thermal Free Energies -716.086039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3292 -0.0453 -0.6718 0.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5396 -110.1734 -109.1713 -0.5587 1.9283 2.5575

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