GENERAL INFO

Title: 000101833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: -872.790303758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5479 2.0516 8.1837 10.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4938 -118.8236 -133.1222 1.4135 -25.1803 4.3794

JOB |

Energies

Energy Value Units
SCF Done: -872.790303458 Eh
Zero-point correction 0.496751 Eh
Thermal correction to Energy 0.521858 Eh
Thermal correction to Enthalpy 0.522803 Eh
Thermal correction to Gibbs Free Energy 0.440131 Eh
Sum of electronic and zero-point Energies -872.293552 Eh
Sum of electronic and thermal Energies -872.268445 Eh
Sum of electronic and thermal Enthalpies -872.267501 Eh
Sum of electronic and thermal Free Energies -872.350173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7184 -1.8937 8.0829 10.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8140 -118.8437 -133.8717 3.0864 25.3294 -5.3663

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