GENERAL INFO

Title: 000002866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 3
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: -1149.52413165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3397 0.5591 0.9239 5.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8879 -135.0963 -160.3148 -1.2780 3.9049 -1.9294

JOB |

Energies

Energy Value Units
SCF Done: -1149.52413144 Eh
Zero-point correction 0.434725 Eh
Thermal correction to Energy 0.457748 Eh
Thermal correction to Enthalpy 0.458692 Eh
Thermal correction to Gibbs Free Energy 0.382790 Eh
Sum of electronic and zero-point Energies -1149.089406 Eh
Sum of electronic and thermal Energies -1149.066384 Eh
Sum of electronic and thermal Enthalpies -1149.065439 Eh
Sum of electronic and thermal Free Energies -1149.141341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3260 -0.6731 -0.9268 5.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9829 -135.1685 -160.2768 1.4845 -3.8395 -1.9169

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