GENERAL INFO

Title: 000046127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.720036139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0972 1.3368 -0.8051 2.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4355 -112.1713 -115.2803 -2.1742 0.6471 3.1485

JOB |

Energies

Energy Value Units
SCF Done: -923.719972142 Eh
Zero-point correction 0.437233 Eh
Thermal correction to Energy 0.460767 Eh
Thermal correction to Enthalpy 0.461711 Eh
Thermal correction to Gibbs Free Energy 0.383224 Eh
Sum of electronic and zero-point Energies -923.282740 Eh
Sum of electronic and thermal Energies -923.259205 Eh
Sum of electronic and thermal Enthalpies -923.258261 Eh
Sum of electronic and thermal Free Energies -923.336748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5439 -1.8361 -0.6843 2.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0929 -111.7097 -115.2124 -2.5309 -4.0940 -2.9535

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