GENERAL INFO

Title: 000026236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17095
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: -829.968174011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1521 -1.0678 -0.1768 2.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3060 -108.3967 -121.0983 -1.1003 0.6137 2.6728

JOB |

Energies

Energy Value Units
SCF Done: -829.968151185 Eh
Zero-point correction 0.400673 Eh
Thermal correction to Energy 0.423412 Eh
Thermal correction to Enthalpy 0.424357 Eh
Thermal correction to Gibbs Free Energy 0.345376 Eh
Sum of electronic and zero-point Energies -829.567478 Eh
Sum of electronic and thermal Energies -829.544739 Eh
Sum of electronic and thermal Enthalpies -829.543795 Eh
Sum of electronic and thermal Free Energies -829.622776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1445 -1.0968 -0.0419 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5135 -107.8865 -121.5617 -1.4269 0.5098 1.0731

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