GENERAL INFO

Title: 000133424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 5 O 3
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: -1347.46476215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0345 2.9435 -0.0806 8.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6578 -155.2617 -177.2645 -27.8513 18.7535 9.8201

JOB |

Energies

Energy Value Units
SCF Done: -1347.46477362 Eh
Zero-point correction 0.371555 Eh
Thermal correction to Energy 0.398542 Eh
Thermal correction to Enthalpy 0.399486 Eh
Thermal correction to Gibbs Free Energy 0.311215 Eh
Sum of electronic and zero-point Energies -1347.093218 Eh
Sum of electronic and thermal Energies -1347.066232 Eh
Sum of electronic and thermal Enthalpies -1347.065288 Eh
Sum of electronic and thermal Free Energies -1347.153559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5906 -3.9453 0.1510 8.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3362 -160.2051 -177.6874 16.8012 -17.6771 11.8809

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