GENERAL INFO

Title: 000256756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O
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: -1048.54156013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9533 0.5041 -0.0665 3.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1775 -140.9573 -137.1773 1.3870 -0.5694 5.0529

JOB |

Energies

Energy Value Units
SCF Done: -1048.54156635 Eh
Zero-point correction 0.328965 Eh
Thermal correction to Energy 0.348733 Eh
Thermal correction to Enthalpy 0.349677 Eh
Thermal correction to Gibbs Free Energy 0.277558 Eh
Sum of electronic and zero-point Energies -1048.212601 Eh
Sum of electronic and thermal Energies -1048.192833 Eh
Sum of electronic and thermal Enthalpies -1048.191889 Eh
Sum of electronic and thermal Free Energies -1048.264009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9553 -0.4280 0.2423 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0429 -142.2907 -135.7812 -1.1842 1.5720 4.2986

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