GENERAL INFO

Title: 000021910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.137943244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5149 0.0004 0.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5144 -115.1543 -118.6851 -0.0022 8.8122 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -885.137944474 Eh
Zero-point correction 0.420604 Eh
Thermal correction to Energy 0.441076 Eh
Thermal correction to Enthalpy 0.442021 Eh
Thermal correction to Gibbs Free Energy 0.368349 Eh
Sum of electronic and zero-point Energies -884.717341 Eh
Sum of electronic and thermal Energies -884.696868 Eh
Sum of electronic and thermal Enthalpies -884.695924 Eh
Sum of electronic and thermal Free Energies -884.769595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.5149 -0.0004 0.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5264 -115.1567 -118.6730 0.0024 -8.7648 0.0002

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