GENERAL INFO

Title: 000121157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92661
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: -884.420371242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2131 5.6615 -1.8748 9.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3781 -107.9891 -106.8293 -6.8814 5.6891 0.5933

JOB |

Energies

Energy Value Units
SCF Done: -884.420469971 Eh
Zero-point correction 0.411071 Eh
Thermal correction to Energy 0.432088 Eh
Thermal correction to Enthalpy 0.433032 Eh
Thermal correction to Gibbs Free Energy 0.362246 Eh
Sum of electronic and zero-point Energies -884.009399 Eh
Sum of electronic and thermal Energies -883.988382 Eh
Sum of electronic and thermal Enthalpies -883.987438 Eh
Sum of electronic and thermal Free Energies -884.058224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1868 -6.2774 -0.2495 8.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5235 -107.2782 -106.4414 -10.4632 -4.1546 0.2574

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