GENERAL INFO

Title: 000164082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.458350116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3162 -3.4466 -2.7047 10.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7535 -87.3305 -104.4305 -4.5694 11.0420 -1.9912

JOB |

Energies

Energy Value Units
SCF Done: -788.458186320 Eh
Zero-point correction 0.414673 Eh
Thermal correction to Energy 0.432918 Eh
Thermal correction to Enthalpy 0.433863 Eh
Thermal correction to Gibbs Free Energy 0.367951 Eh
Sum of electronic and zero-point Energies -788.043513 Eh
Sum of electronic and thermal Energies -788.025268 Eh
Sum of electronic and thermal Enthalpies -788.024324 Eh
Sum of electronic and thermal Free Energies -788.090235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1366 3.7083 2.1069 10.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6318 -88.6963 -103.0896 3.0725 -11.8414 -4.9425

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