GENERAL INFO

Title: 000047031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -884.448390593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4502 -4.1017 1.8782 4.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0758 -86.9214 -117.5893 1.9613 2.0990 -0.4123

JOB |

Energies

Energy Value Units
SCF Done: -884.448382675 Eh
Zero-point correction 0.408356 Eh
Thermal correction to Energy 0.431433 Eh
Thermal correction to Enthalpy 0.432377 Eh
Thermal correction to Gibbs Free Energy 0.357552 Eh
Sum of electronic and zero-point Energies -884.040027 Eh
Sum of electronic and thermal Energies -884.016950 Eh
Sum of electronic and thermal Enthalpies -884.016005 Eh
Sum of electronic and thermal Free Energies -884.090831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7920 3.4517 -1.9398 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6760 -87.3296 -117.4643 -3.6730 -3.4005 -0.9196

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