GENERAL INFO

Title: 000208252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122190
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: -1037.24047142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2855 1.7834 1.7391 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5064 -140.3347 -148.1712 -3.4436 12.1730 1.1300

JOB |

Energies

Energy Value Units
SCF Done: -1037.24038991 Eh
Zero-point correction 0.431835 Eh
Thermal correction to Energy 0.453736 Eh
Thermal correction to Enthalpy 0.454680 Eh
Thermal correction to Gibbs Free Energy 0.377293 Eh
Sum of electronic and zero-point Energies -1036.808555 Eh
Sum of electronic and thermal Energies -1036.786654 Eh
Sum of electronic and thermal Enthalpies -1036.785710 Eh
Sum of electronic and thermal Free Energies -1036.863097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8110 1.6789 -0.8380 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3524 -142.7105 -143.8132 10.6195 6.7998 -3.3546

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