GENERAL INFO

Title: 000176684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1073.15249542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6188 -0.1834 -0.1953 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6686 -130.0314 -154.9632 -5.7788 -7.0884 7.0130

JOB |

Energies

Energy Value Units
SCF Done: -1073.15251236 Eh
Zero-point correction 0.402037 Eh
Thermal correction to Energy 0.426000 Eh
Thermal correction to Enthalpy 0.426945 Eh
Thermal correction to Gibbs Free Energy 0.346159 Eh
Sum of electronic and zero-point Energies -1072.750476 Eh
Sum of electronic and thermal Energies -1072.726512 Eh
Sum of electronic and thermal Enthalpies -1072.725568 Eh
Sum of electronic and thermal Free Energies -1072.806353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6286 0.0084 -0.1994 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5858 -129.4617 -154.5339 -3.6460 6.4333 -8.4605

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