GENERAL INFO

Title: 000108981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 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: -1235.38206338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6184 4.3807 0.2724 5.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4369 -144.4390 -164.9072 -19.3333 4.9887 4.6439

JOB |

Energies

Energy Value Units
SCF Done: -1235.38206870 Eh
Zero-point correction 0.382802 Eh
Thermal correction to Energy 0.408886 Eh
Thermal correction to Enthalpy 0.409830 Eh
Thermal correction to Gibbs Free Energy 0.322270 Eh
Sum of electronic and zero-point Energies -1234.999266 Eh
Sum of electronic and thermal Energies -1234.973183 Eh
Sum of electronic and thermal Enthalpies -1234.972239 Eh
Sum of electronic and thermal Free Energies -1235.059799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7150 -4.2921 -0.3676 5.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7069 -143.4703 -164.6987 18.5294 -4.7560 4.7802

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