GENERAL INFO

Title: 000210859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O2
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: -1112.40362332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7750 2.0155 -2.7509 5.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3216 -155.5371 -151.6419 16.9661 -6.0825 3.7979

JOB |

Energies

Energy Value Units
SCF Done: -1112.40351648 Eh
Zero-point correction 0.431431 Eh
Thermal correction to Energy 0.455427 Eh
Thermal correction to Enthalpy 0.456371 Eh
Thermal correction to Gibbs Free Energy 0.374359 Eh
Sum of electronic and zero-point Energies -1111.972086 Eh
Sum of electronic and thermal Energies -1111.948090 Eh
Sum of electronic and thermal Enthalpies -1111.947145 Eh
Sum of electronic and thermal Free Energies -1112.029158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8384 2.0253 2.6532 5.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5803 -153.5327 -151.3247 -17.8792 -3.7819 -3.7041

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