GENERAL INFO

Title: 000142540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76307
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: -1037.23671975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9888 0.6995 -0.5240 9.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6110 -140.6414 -152.4911 -14.3741 8.8515 1.6457

JOB |

Energies

Energy Value Units
SCF Done: -1037.23676178 Eh
Zero-point correction 0.424164 Eh
Thermal correction to Energy 0.449725 Eh
Thermal correction to Enthalpy 0.450669 Eh
Thermal correction to Gibbs Free Energy 0.364257 Eh
Sum of electronic and zero-point Energies -1036.812598 Eh
Sum of electronic and thermal Energies -1036.787037 Eh
Sum of electronic and thermal Enthalpies -1036.786093 Eh
Sum of electronic and thermal Free Energies -1036.872505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9759 0.9910 -0.1423 9.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5985 -143.0159 -150.6067 -18.2572 3.2454 4.2601

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