GENERAL INFO

Title: 000256853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3O2
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: -1124.90283869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2858 -4.5681 0.4882 5.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6413 -148.7798 -141.1614 -7.8895 1.1894 -1.9467

JOB |

Energies

Energy Value Units
SCF Done: -1124.90276015 Eh
Zero-point correction 0.353590 Eh
Thermal correction to Energy 0.376106 Eh
Thermal correction to Enthalpy 0.377050 Eh
Thermal correction to Gibbs Free Energy 0.299427 Eh
Sum of electronic and zero-point Energies -1124.549170 Eh
Sum of electronic and thermal Energies -1124.526654 Eh
Sum of electronic and thermal Enthalpies -1124.525710 Eh
Sum of electronic and thermal Free Energies -1124.603333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7714 -1.8874 0.0246 5.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9727 -150.8046 -142.0995 4.8967 -2.8404 2.7405

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