GENERAL INFO

Title: 000071200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.322993729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9189 -2.6383 0.1002 3.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9783 -124.0303 -130.2336 -0.4014 -14.7827 -3.4821

JOB |

Energies

Energy Value Units
SCF Done: -923.322941850 Eh
Zero-point correction 0.424818 Eh
Thermal correction to Energy 0.446948 Eh
Thermal correction to Enthalpy 0.447892 Eh
Thermal correction to Gibbs Free Energy 0.373172 Eh
Sum of electronic and zero-point Energies -922.898124 Eh
Sum of electronic and thermal Energies -922.875994 Eh
Sum of electronic and thermal Enthalpies -922.875050 Eh
Sum of electronic and thermal Free Energies -922.949770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9673 -2.5812 0.3461 3.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7446 -124.4123 -133.9960 -0.5790 -12.9651 2.4475

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