GENERAL INFO

Title: 000044678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1098.75127942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0698 0.5305 -1.9629 2.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8109 -143.6754 -159.2596 -4.1956 -0.6286 -5.1727

JOB |

Energies

Energy Value Units
SCF Done: -1098.75130680 Eh
Zero-point correction 0.485151 Eh
Thermal correction to Energy 0.512861 Eh
Thermal correction to Enthalpy 0.513805 Eh
Thermal correction to Gibbs Free Energy 0.423787 Eh
Sum of electronic and zero-point Energies -1098.266156 Eh
Sum of electronic and thermal Energies -1098.238446 Eh
Sum of electronic and thermal Enthalpies -1098.237502 Eh
Sum of electronic and thermal Free Energies -1098.327520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2119 -0.5263 1.9542 2.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5636 -144.0009 -159.1375 3.9913 0.2623 -5.3449

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