GENERAL INFO

Title: 000046010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31557
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: -884.446540317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8088 6.2845 0.3670 10.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4261 -93.7529 -116.1245 15.4873 -3.0979 -1.8631

JOB |

Energies

Energy Value Units
SCF Done: -884.446543566 Eh
Zero-point correction 0.408051 Eh
Thermal correction to Energy 0.431438 Eh
Thermal correction to Enthalpy 0.432383 Eh
Thermal correction to Gibbs Free Energy 0.353240 Eh
Sum of electronic and zero-point Energies -884.038492 Eh
Sum of electronic and thermal Energies -884.015105 Eh
Sum of electronic and thermal Enthalpies -884.014161 Eh
Sum of electronic and thermal Free Energies -884.093304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7919 -6.7392 0.1242 10.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0516 -93.2522 -115.8446 14.7154 -0.6160 3.0979

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