GENERAL INFO

Title: 000152568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 3 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: -1236.94123989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9456 -2.2468 0.5388 4.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6494 -170.3248 -156.7302 9.2867 0.4792 0.8703

JOB |

Energies

Energy Value Units
SCF Done: -1236.94133959 Eh
Zero-point correction 0.341843 Eh
Thermal correction to Energy 0.365339 Eh
Thermal correction to Enthalpy 0.366283 Eh
Thermal correction to Gibbs Free Energy 0.286907 Eh
Sum of electronic and zero-point Energies -1236.599496 Eh
Sum of electronic and thermal Energies -1236.576000 Eh
Sum of electronic and thermal Enthalpies -1236.575056 Eh
Sum of electronic and thermal Free Energies -1236.654432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6815 2.6941 0.3104 4.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9416 -171.5453 -156.7006 6.1934 -1.5672 0.8217

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