GENERAL INFO

Title: 000227837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O
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: -1038.46669340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3660 1.6824 -1.2168 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7213 -140.0101 -148.4820 5.7687 5.4812 3.1714

JOB |

Energies

Energy Value Units
SCF Done: -1038.46663061 Eh
Zero-point correction 0.450126 Eh
Thermal correction to Energy 0.474427 Eh
Thermal correction to Enthalpy 0.475372 Eh
Thermal correction to Gibbs Free Energy 0.394580 Eh
Sum of electronic and zero-point Energies -1038.016505 Eh
Sum of electronic and thermal Energies -1037.992203 Eh
Sum of electronic and thermal Enthalpies -1037.991259 Eh
Sum of electronic and thermal Free Energies -1038.072051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4818 -1.5010 -1.2227 3.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0706 -140.9919 -148.4343 5.8161 -5.3855 -2.7686

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