GENERAL INFO

Title: 000170721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.50316123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -1.5761 -0.4493 1.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9405 -154.4701 -140.5158 -2.6673 -2.4928 5.4699

JOB |

Energies

Energy Value Units
SCF Done: -1059.50321065 Eh
Zero-point correction 0.457228 Eh
Thermal correction to Energy 0.483651 Eh
Thermal correction to Enthalpy 0.484595 Eh
Thermal correction to Gibbs Free Energy 0.399548 Eh
Sum of electronic and zero-point Energies -1059.045983 Eh
Sum of electronic and thermal Energies -1059.019560 Eh
Sum of electronic and thermal Enthalpies -1059.018616 Eh
Sum of electronic and thermal Free Energies -1059.103663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4464 -1.5779 -0.0056 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6464 -147.3583 -144.8213 -5.9354 0.8888 7.5830

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