GENERAL INFO

Title: 000293198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N3O2
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: -1200.99193213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3972 3.0327 -2.5773 3.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2971 -182.8621 -153.0338 1.5983 7.1835 9.5313

JOB |

Energies

Energy Value Units
SCF Done: -1200.99193002 Eh
Zero-point correction 0.363021 Eh
Thermal correction to Energy 0.387445 Eh
Thermal correction to Enthalpy 0.388389 Eh
Thermal correction to Gibbs Free Energy 0.306277 Eh
Sum of electronic and zero-point Energies -1200.628909 Eh
Sum of electronic and thermal Energies -1200.604485 Eh
Sum of electronic and thermal Enthalpies -1200.603541 Eh
Sum of electronic and thermal Free Energies -1200.685653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 3.2194 2.3163 3.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3643 -184.6905 -152.9390 3.9000 6.4914 -6.2349

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