GENERAL INFO

Title: 000006524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 38 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -928.781047139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 0.1368 2.4576 2.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
106.7602 -103.7922 -116.2472 1.3613 6.5953 -1.0774

JOB |

Energies

Energy Value Units
SCF Done: -928.780940419 Eh
Zero-point correction 0.539404 Eh
Thermal correction to Energy 0.565996 Eh
Thermal correction to Enthalpy 0.566941 Eh
Thermal correction to Gibbs Free Energy 0.481522 Eh
Sum of electronic and zero-point Energies -928.241536 Eh
Sum of electronic and thermal Energies -928.214944 Eh
Sum of electronic and thermal Enthalpies -928.214000 Eh
Sum of electronic and thermal Free Energies -928.299418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9190 0.6095 2.2057 2.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
106.8858 -104.0796 -116.1944 -0.1564 -3.7957 -2.1806

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