GENERAL INFO

Title: 000208844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 4
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: -979.042957317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6234 0.4388 -0.5643 0.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4059 -123.2216 -124.3481 -12.2382 4.4679 4.8759

JOB |

Energies

Energy Value Units
SCF Done: -979.042951855 Eh
Zero-point correction 0.388025 Eh
Thermal correction to Energy 0.409260 Eh
Thermal correction to Enthalpy 0.410204 Eh
Thermal correction to Gibbs Free Energy 0.337097 Eh
Sum of electronic and zero-point Energies -978.654927 Eh
Sum of electronic and thermal Energies -978.633692 Eh
Sum of electronic and thermal Enthalpies -978.632748 Eh
Sum of electronic and thermal Free Energies -978.705855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5407 0.5534 0.5496 0.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3445 -124.2232 -121.8365 10.1576 4.0996 -7.2733

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