GENERAL INFO

Title: 000197959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120622
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: -938.198485983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4637 0.1001 0.3685 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4185 -129.4347 -128.6280 23.6353 -8.0280 -1.8424

JOB |

Energies

Energy Value Units
SCF Done: -938.198462553 Eh
Zero-point correction 0.390128 Eh
Thermal correction to Energy 0.413553 Eh
Thermal correction to Enthalpy 0.414497 Eh
Thermal correction to Gibbs Free Energy 0.332736 Eh
Sum of electronic and zero-point Energies -937.808334 Eh
Sum of electronic and thermal Energies -937.784909 Eh
Sum of electronic and thermal Enthalpies -937.783965 Eh
Sum of electronic and thermal Free Energies -937.865727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4605 0.1112 0.3861 2.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8700 -129.6037 -128.4020 23.5669 -8.7925 -2.0177

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