GENERAL INFO

Title: 000031648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -938.159418020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 1.7305 -1.0114 2.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0924 -124.0244 -124.2639 -4.9352 10.5979 0.2976

JOB |

Energies

Energy Value Units
SCF Done: -938.159377480 Eh
Zero-point correction 0.392449 Eh
Thermal correction to Energy 0.414095 Eh
Thermal correction to Enthalpy 0.415039 Eh
Thermal correction to Gibbs Free Energy 0.337094 Eh
Sum of electronic and zero-point Energies -937.766929 Eh
Sum of electronic and thermal Energies -937.745282 Eh
Sum of electronic and thermal Enthalpies -937.744338 Eh
Sum of electronic and thermal Free Energies -937.822284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -2.0019 0.1087 2.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6255 -124.3515 -124.3449 8.7187 -6.9809 0.6113

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