GENERAL INFO

Title: 000065882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1117.18573262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2345 -5.9954 -1.0922 6.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2417 -181.3031 -150.3649 16.1595 -0.7123 -1.2289

JOB |

Energies

Energy Value Units
SCF Done: -1117.18565466 Eh
Zero-point correction 0.522848 Eh
Thermal correction to Energy 0.547628 Eh
Thermal correction to Enthalpy 0.548572 Eh
Thermal correction to Gibbs Free Energy 0.467100 Eh
Sum of electronic and zero-point Energies -1116.662807 Eh
Sum of electronic and thermal Energies -1116.638027 Eh
Sum of electronic and thermal Enthalpies -1116.637083 Eh
Sum of electronic and thermal Free Energies -1116.718555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6262 -5.9217 0.4188 6.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5250 -178.3556 -151.9810 18.2246 -4.1727 6.5178

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