GENERAL INFO

Title: 000121430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 1 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: -1061.90228293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 0.4033 1.5219 1.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9377 -148.8914 -155.1107 -0.3125 5.7437 0.5579

JOB |

Energies

Energy Value Units
SCF Done: -1061.90232467 Eh
Zero-point correction 0.503021 Eh
Thermal correction to Energy 0.529542 Eh
Thermal correction to Enthalpy 0.530487 Eh
Thermal correction to Gibbs Free Energy 0.444082 Eh
Sum of electronic and zero-point Energies -1061.399304 Eh
Sum of electronic and thermal Energies -1061.372782 Eh
Sum of electronic and thermal Enthalpies -1061.371838 Eh
Sum of electronic and thermal Free Energies -1061.458243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5190 0.3428 1.5508 1.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9130 -148.5971 -154.4477 -1.6877 6.8723 -0.4466

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