GENERAL INFO

Title: 000212387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125410
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: -864.433452962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7081 -2.3496 1.1233 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5935 -120.4175 -116.8080 -6.3613 5.2334 -0.1787

JOB |

Energies

Energy Value Units
SCF Done: -864.433427332 Eh
Zero-point correction 0.423205 Eh
Thermal correction to Energy 0.445838 Eh
Thermal correction to Enthalpy 0.446782 Eh
Thermal correction to Gibbs Free Energy 0.368861 Eh
Sum of electronic and zero-point Energies -864.010222 Eh
Sum of electronic and thermal Energies -863.987590 Eh
Sum of electronic and thermal Enthalpies -863.986646 Eh
Sum of electronic and thermal Free Energies -864.064566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7366 2.1497 -1.4357 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9665 -117.2443 -119.9783 -7.8273 3.0470 1.7013

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