GENERAL INFO

Title: 000212492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29N3O2
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: -864.446167280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8115 -2.6307 0.6326 3.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3409 -119.2374 -117.1422 -7.5326 0.9285 -1.4320

JOB |

Energies

Energy Value Units
SCF Done: -864.446108972 Eh
Zero-point correction 0.422346 Eh
Thermal correction to Energy 0.444232 Eh
Thermal correction to Enthalpy 0.445176 Eh
Thermal correction to Gibbs Free Energy 0.370506 Eh
Sum of electronic and zero-point Energies -864.023763 Eh
Sum of electronic and thermal Energies -864.001877 Eh
Sum of electronic and thermal Enthalpies -864.000933 Eh
Sum of electronic and thermal Free Energies -864.075603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7420 2.6939 0.5541 3.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2051 -120.0292 -117.3487 -7.9470 -0.7047 1.1663

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