GENERAL INFO

Title: 000251422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2
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: -1113.60042117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6207 -2.4899 -2.1037 3.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1580 -143.5896 -156.9005 -9.0579 1.3236 1.6902

JOB |

Energies

Energy Value Units
SCF Done: -1113.60058543 Eh
Zero-point correction 0.459483 Eh
Thermal correction to Energy 0.481842 Eh
Thermal correction to Enthalpy 0.482786 Eh
Thermal correction to Gibbs Free Energy 0.409452 Eh
Sum of electronic and zero-point Energies -1113.141103 Eh
Sum of electronic and thermal Energies -1113.118744 Eh
Sum of electronic and thermal Enthalpies -1113.117800 Eh
Sum of electronic and thermal Free Energies -1113.191134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 2.5809 2.0733 3.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4483 -146.6606 -156.8779 9.4490 -1.2867 1.4568

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