GENERAL INFO

Title: 000168836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.197544167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6209 -0.3922 3.8701 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4173 -132.7933 -118.2722 1.9372 -2.2506 -8.1171

JOB |

Energies

Energy Value Units
SCF Done: -943.197545163 Eh
Zero-point correction 0.410867 Eh
Thermal correction to Energy 0.434627 Eh
Thermal correction to Enthalpy 0.435571 Eh
Thermal correction to Gibbs Free Energy 0.354816 Eh
Sum of electronic and zero-point Energies -942.786678 Eh
Sum of electronic and thermal Energies -942.762919 Eh
Sum of electronic and thermal Enthalpies -942.761974 Eh
Sum of electronic and thermal Free Energies -942.842729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7245 -0.2244 -3.8654 3.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3439 -127.9897 -118.9832 -4.4364 2.3106 9.0389

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