GENERAL INFO

Title: 000027348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -936.972477177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 -0.6920 -0.2051 0.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4957 -147.2952 -129.2941 5.2204 -1.0722 5.5314

JOB |

Energies

Energy Value Units
SCF Done: -936.972390017 Eh
Zero-point correction 0.370325 Eh
Thermal correction to Energy 0.390349 Eh
Thermal correction to Enthalpy 0.391293 Eh
Thermal correction to Gibbs Free Energy 0.319274 Eh
Sum of electronic and zero-point Energies -936.602065 Eh
Sum of electronic and thermal Energies -936.582041 Eh
Sum of electronic and thermal Enthalpies -936.581097 Eh
Sum of electronic and thermal Free Energies -936.653116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5651 -0.6442 0.3036 0.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6190 -148.2985 -128.1668 -6.8132 -0.6878 -2.6873

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