GENERAL INFO

Title: 000170739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -829.966205180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2920 -1.7873 -1.4587 3.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5221 -125.6566 -111.1124 -0.8744 2.9383 -0.9188

JOB |

Energies

Energy Value Units
SCF Done: -829.966191723 Eh
Zero-point correction 0.399853 Eh
Thermal correction to Energy 0.422190 Eh
Thermal correction to Enthalpy 0.423134 Eh
Thermal correction to Gibbs Free Energy 0.346133 Eh
Sum of electronic and zero-point Energies -829.566338 Eh
Sum of electronic and thermal Energies -829.544001 Eh
Sum of electronic and thermal Enthalpies -829.543057 Eh
Sum of electronic and thermal Free Energies -829.620059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4039 1.7812 -1.2753 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8558 -125.8934 -111.3339 -2.1124 -2.2010 0.3444

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