GENERAL INFO

Title: 000176981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -828.785641189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5713 -3.6472 1.2622 4.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4244 -117.9662 -120.5367 6.3967 -0.4433 2.0441

JOB |

Energies

Energy Value Units
SCF Done: -828.785647379 Eh
Zero-point correction 0.384810 Eh
Thermal correction to Energy 0.402332 Eh
Thermal correction to Enthalpy 0.403276 Eh
Thermal correction to Gibbs Free Energy 0.341615 Eh
Sum of electronic and zero-point Energies -828.400838 Eh
Sum of electronic and thermal Energies -828.383315 Eh
Sum of electronic and thermal Enthalpies -828.382371 Eh
Sum of electronic and thermal Free Energies -828.444032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5722 -3.6623 -1.2160 4.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6239 -118.3310 -120.4365 -6.6677 -0.5127 -1.9196

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