GENERAL INFO

Title: 000214353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O
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: -1092.57750844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6701 -2.8578 -1.4462 3.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6370 -148.5313 -156.0285 -10.9361 -6.8405 -6.5623

JOB |

Energies

Energy Value Units
SCF Done: -1092.57738033 Eh
Zero-point correction 0.443145 Eh
Thermal correction to Energy 0.468560 Eh
Thermal correction to Enthalpy 0.469504 Eh
Thermal correction to Gibbs Free Energy 0.384029 Eh
Sum of electronic and zero-point Energies -1092.134235 Eh
Sum of electronic and thermal Energies -1092.108820 Eh
Sum of electronic and thermal Enthalpies -1092.107876 Eh
Sum of electronic and thermal Free Energies -1092.193351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8319 2.4791 1.8830 3.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1487 -144.9833 -158.0199 10.7481 9.3772 -4.4602

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