GENERAL INFO

Title: 000130231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1000.56757635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3942 -0.3916 0.3430 0.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8866 -133.0311 -142.2936 2.9778 -0.8783 -3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1000.56749661 Eh
Zero-point correction 0.456699 Eh
Thermal correction to Energy 0.480841 Eh
Thermal correction to Enthalpy 0.481785 Eh
Thermal correction to Gibbs Free Energy 0.400378 Eh
Sum of electronic and zero-point Energies -1000.110798 Eh
Sum of electronic and thermal Energies -1000.086656 Eh
Sum of electronic and thermal Enthalpies -1000.085712 Eh
Sum of electronic and thermal Free Energies -1000.167119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3319 -0.4640 0.3162 0.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6235 -131.8943 -142.7585 2.6704 -0.5127 -2.8279

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