GENERAL INFO

Title: 000087501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -868.084456602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1354 0.3426 -0.0713 0.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1550 -117.4858 -124.5838 -8.5020 4.9171 0.7685

JOB |

Energies

Energy Value Units
SCF Done: -868.084461178 Eh
Zero-point correction 0.408187 Eh
Thermal correction to Energy 0.430681 Eh
Thermal correction to Enthalpy 0.431625 Eh
Thermal correction to Gibbs Free Energy 0.352427 Eh
Sum of electronic and zero-point Energies -867.676274 Eh
Sum of electronic and thermal Energies -867.653781 Eh
Sum of electronic and thermal Enthalpies -867.652836 Eh
Sum of electronic and thermal Free Energies -867.732035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1321 0.3420 0.0805 0.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2944 -117.2824 -124.5386 8.5461 5.2578 -0.4798

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