GENERAL INFO

Title: 000046435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -922.121334284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6845 2.5625 0.4893 3.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5064 -131.0849 -121.1549 8.4906 6.5710 5.2229

JOB |

Energies

Energy Value Units
SCF Done: -922.121368751 Eh
Zero-point correction 0.404216 Eh
Thermal correction to Energy 0.425570 Eh
Thermal correction to Enthalpy 0.426514 Eh
Thermal correction to Gibbs Free Energy 0.354007 Eh
Sum of electronic and zero-point Energies -921.717153 Eh
Sum of electronic and thermal Energies -921.695798 Eh
Sum of electronic and thermal Enthalpies -921.694854 Eh
Sum of electronic and thermal Free Energies -921.767362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6453 2.5928 0.5427 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7542 -131.0012 -121.0324 8.6052 7.5037 4.7081

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