GENERAL INFO

Title: 000216499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126494
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: -1038.46623908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9828 0.3013 3.6683 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2988 -140.9180 -153.2565 -3.5245 -5.3367 0.4553

JOB |

Energies

Energy Value Units
SCF Done: -1038.46619632 Eh
Zero-point correction 0.451799 Eh
Thermal correction to Energy 0.475495 Eh
Thermal correction to Enthalpy 0.476439 Eh
Thermal correction to Gibbs Free Energy 0.393829 Eh
Sum of electronic and zero-point Energies -1038.014397 Eh
Sum of electronic and thermal Energies -1037.990701 Eh
Sum of electronic and thermal Enthalpies -1037.989757 Eh
Sum of electronic and thermal Free Energies -1038.072367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 0.4351 -3.6660 3.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6081 -139.9860 -153.5246 3.9953 -4.0334 -0.1135

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