GENERAL INFO

Title: 000208451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122050
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: -938.205921406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 3.5621 -0.3071 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8921 -126.1154 -124.3598 0.7750 -0.0236 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -938.205820131 Eh
Zero-point correction 0.394631 Eh
Thermal correction to Energy 0.415101 Eh
Thermal correction to Enthalpy 0.416045 Eh
Thermal correction to Gibbs Free Energy 0.345045 Eh
Sum of electronic and zero-point Energies -937.811189 Eh
Sum of electronic and thermal Energies -937.790719 Eh
Sum of electronic and thermal Enthalpies -937.789775 Eh
Sum of electronic and thermal Free Energies -937.860775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5519 -3.5555 0.0035 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9205 -126.6052 -124.4111 -0.6246 0.0022 -0.4791

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