GENERAL INFO

Title: 000043005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 2 O 1
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: -848.586063664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3105 -0.9183 2.7561 11.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9682 -102.9339 -114.3165 0.7465 3.0480 -1.8200

JOB |

Energies

Energy Value Units
SCF Done: -848.586014075 Eh
Zero-point correction 0.431678 Eh
Thermal correction to Energy 0.454405 Eh
Thermal correction to Enthalpy 0.455349 Eh
Thermal correction to Gibbs Free Energy 0.379372 Eh
Sum of electronic and zero-point Energies -848.154336 Eh
Sum of electronic and thermal Energies -848.131609 Eh
Sum of electronic and thermal Enthalpies -848.130665 Eh
Sum of electronic and thermal Free Energies -848.206643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4713 1.6182 -2.5102 10.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7124 -102.5173 -114.6922 0.6295 -2.3275 -0.4606

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