GENERAL INFO

Title: 000215714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127340
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: -1113.58230058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7769 -2.0474 3.4289 4.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6702 -146.8976 -151.4882 1.9203 13.1957 -0.1121

JOB |

Energies

Energy Value Units
SCF Done: -1113.58222723 Eh
Zero-point correction 0.454946 Eh
Thermal correction to Energy 0.479955 Eh
Thermal correction to Enthalpy 0.480899 Eh
Thermal correction to Gibbs Free Energy 0.395846 Eh
Sum of electronic and zero-point Energies -1113.127281 Eh
Sum of electronic and thermal Energies -1113.102272 Eh
Sum of electronic and thermal Enthalpies -1113.101328 Eh
Sum of electronic and thermal Free Energies -1113.186381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0519 -2.0806 -3.1648 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7696 -147.6042 -150.8070 -4.8015 11.7377 0.4279

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