GENERAL INFO

Title: 000214414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O
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: -1036.06583599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 0.9652 1.4179 1.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9627 -138.4295 -147.8189 1.6988 -2.0164 4.8596

JOB |

Energies

Energy Value Units
SCF Done: -1036.06579924 Eh
Zero-point correction 0.407713 Eh
Thermal correction to Energy 0.428655 Eh
Thermal correction to Enthalpy 0.429599 Eh
Thermal correction to Gibbs Free Energy 0.355882 Eh
Sum of electronic and zero-point Energies -1035.658086 Eh
Sum of electronic and thermal Energies -1035.637145 Eh
Sum of electronic and thermal Enthalpies -1035.636200 Eh
Sum of electronic and thermal Free Energies -1035.709918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8639 -1.1660 -1.2798 1.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2449 -137.4496 -148.5344 -1.0437 2.7421 3.6841

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