GENERAL INFO

Title: 000257359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161918
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: -1113.66630066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0457 2.1278 2.2722 6.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0075 -143.9356 -155.3538 -16.6060 8.7072 3.1782

JOB |

Energies

Energy Value Units
SCF Done: -1113.66628732 Eh
Zero-point correction 0.455146 Eh
Thermal correction to Energy 0.481246 Eh
Thermal correction to Enthalpy 0.482190 Eh
Thermal correction to Gibbs Free Energy 0.391340 Eh
Sum of electronic and zero-point Energies -1113.211141 Eh
Sum of electronic and thermal Energies -1113.185042 Eh
Sum of electronic and thermal Enthalpies -1113.184097 Eh
Sum of electronic and thermal Free Energies -1113.274947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9874 1.5197 2.8428 6.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6229 -146.5929 -154.0765 -17.5763 5.2545 5.6669

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