GENERAL INFO

Title: 000032962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 1
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: -1037.19067631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 -0.4848 0.7571 0.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2249 -137.3639 -145.3855 0.9939 1.7240 -5.3810

JOB |

Energies

Energy Value Units
SCF Done: -1037.19065950 Eh
Zero-point correction 0.425929 Eh
Thermal correction to Energy 0.450059 Eh
Thermal correction to Enthalpy 0.451003 Eh
Thermal correction to Gibbs Free Energy 0.368539 Eh
Sum of electronic and zero-point Energies -1036.764731 Eh
Sum of electronic and thermal Energies -1036.740601 Eh
Sum of electronic and thermal Enthalpies -1036.739657 Eh
Sum of electronic and thermal Free Energies -1036.822120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 0.5133 0.7391 0.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2787 -136.9340 -145.8628 0.7858 -2.0301 5.0157

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