GENERAL INFO

Title: 000172729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 4 O 2
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: -1218.25161211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3512 4.0288 1.7269 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4952 -146.8097 -160.4211 5.8344 -0.0220 5.1430

JOB |

Energies

Energy Value Units
SCF Done: -1218.25157958 Eh
Zero-point correction 0.376881 Eh
Thermal correction to Energy 0.401846 Eh
Thermal correction to Enthalpy 0.402790 Eh
Thermal correction to Gibbs Free Energy 0.318430 Eh
Sum of electronic and zero-point Energies -1217.874699 Eh
Sum of electronic and thermal Energies -1217.849733 Eh
Sum of electronic and thermal Enthalpies -1217.848789 Eh
Sum of electronic and thermal Free Energies -1217.933150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0042 -4.3137 -2.3643 8.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8498 -148.6441 -158.8267 -1.1794 0.1024 6.6151

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