GENERAL INFO

Title: 000153916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1111.23663882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 -0.0663 1.4808 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3859 -142.6634 -157.4997 7.2482 6.6368 -10.6599

JOB |

Energies

Energy Value Units
SCF Done: -1111.23664702 Eh
Zero-point correction 0.410922 Eh
Thermal correction to Energy 0.434823 Eh
Thermal correction to Enthalpy 0.435768 Eh
Thermal correction to Gibbs Free Energy 0.355932 Eh
Sum of electronic and zero-point Energies -1110.825725 Eh
Sum of electronic and thermal Energies -1110.801824 Eh
Sum of electronic and thermal Enthalpies -1110.800879 Eh
Sum of electronic and thermal Free Energies -1110.880716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9832 -0.1725 -1.4846 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9329 -141.2338 -158.9221 -6.4764 6.8196 9.5043

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