GENERAL INFO

Title: 000004447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1256.24710452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7517 -3.5173 0.9807 4.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3411 -153.6069 -153.5212 -23.8869 -2.2723 -2.5503

JOB |

Energies

Energy Value Units
SCF Done: -1256.24713472 Eh
Zero-point correction 0.379676 Eh
Thermal correction to Energy 0.405632 Eh
Thermal correction to Enthalpy 0.406576 Eh
Thermal correction to Gibbs Free Energy 0.319040 Eh
Sum of electronic and zero-point Energies -1255.867459 Eh
Sum of electronic and thermal Energies -1255.841503 Eh
Sum of electronic and thermal Enthalpies -1255.840559 Eh
Sum of electronic and thermal Free Energies -1255.928094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2942 3.0097 -2.5669 4.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2034 -165.7251 -150.8276 30.5034 -9.0711 0.0554

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