GENERAL INFO

Title: 000104824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86980
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: -868.041808991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3735 -1.9674 -0.9703 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0596 -126.5449 -118.8864 3.5231 6.4437 -6.5548

JOB |

Energies

Energy Value Units
SCF Done: -868.041759371 Eh
Zero-point correction 0.406903 Eh
Thermal correction to Energy 0.429180 Eh
Thermal correction to Enthalpy 0.430124 Eh
Thermal correction to Gibbs Free Energy 0.353329 Eh
Sum of electronic and zero-point Energies -867.634856 Eh
Sum of electronic and thermal Energies -867.612579 Eh
Sum of electronic and thermal Enthalpies -867.611635 Eh
Sum of electronic and thermal Free Energies -867.688431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2367 1.9123 1.1138 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6634 -128.5127 -118.6373 5.7559 -0.9518 -6.1117

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