GENERAL INFO

Title: 000188396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1224.15118714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5138 6.3588 -2.0867 8.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4762 -162.2748 -166.0554 46.5013 -10.2207 8.5529

JOB |

Energies

Energy Value Units
SCF Done: -1224.15117824 Eh
Zero-point correction 0.485206 Eh
Thermal correction to Energy 0.512979 Eh
Thermal correction to Enthalpy 0.513923 Eh
Thermal correction to Gibbs Free Energy 0.418807 Eh
Sum of electronic and zero-point Energies -1223.665972 Eh
Sum of electronic and thermal Energies -1223.638199 Eh
Sum of electronic and thermal Enthalpies -1223.637255 Eh
Sum of electronic and thermal Free Energies -1223.732371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7427 5.6720 -0.1958 8.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0524 -151.1397 -162.6311 -37.8936 5.7173 -4.1819

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