GENERAL INFO

Title: 000019326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.31022687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0380 -0.6927 -0.2825 1.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9921 -150.2415 -140.6265 -5.7937 -1.9106 -1.2569

JOB |

Energies

Energy Value Units
SCF Done: -1058.31015512 Eh
Zero-point correction 0.440349 Eh
Thermal correction to Energy 0.462943 Eh
Thermal correction to Enthalpy 0.463887 Eh
Thermal correction to Gibbs Free Energy 0.387154 Eh
Sum of electronic and zero-point Energies -1057.869806 Eh
Sum of electronic and thermal Energies -1057.847212 Eh
Sum of electronic and thermal Enthalpies -1057.846268 Eh
Sum of electronic and thermal Free Energies -1057.923001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0545 0.6882 0.2221 1.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0210 -150.5855 -140.4954 5.6640 1.3464 -0.4688

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