GENERAL INFO

Title: 000150344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 O 1
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: -1147.87536079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9362 -7.9922 0.1224 8.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1896 -161.2908 -164.9930 27.5254 0.7500 0.0394

JOB |

Energies

Energy Value Units
SCF Done: -1147.87531737 Eh
Zero-point correction 0.460640 Eh
Thermal correction to Energy 0.486272 Eh
Thermal correction to Enthalpy 0.487216 Eh
Thermal correction to Gibbs Free Energy 0.402065 Eh
Sum of electronic and zero-point Energies -1147.414677 Eh
Sum of electronic and thermal Energies -1147.389046 Eh
Sum of electronic and thermal Enthalpies -1147.388101 Eh
Sum of electronic and thermal Free Energies -1147.473253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5576 7.9566 -1.3804 8.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4445 -158.2501 -163.5841 29.5004 -7.8091 -4.2065

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