GENERAL INFO

Title: 000248774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O2
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: -1123.57555974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7796 2.8726 -1.6948 9.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6897 -139.0869 -144.2880 -0.3374 -2.8834 -4.5707

JOB |

Energies

Energy Value Units
SCF Done: -1123.57557246 Eh
Zero-point correction 0.331125 Eh
Thermal correction to Energy 0.352240 Eh
Thermal correction to Enthalpy 0.353184 Eh
Thermal correction to Gibbs Free Energy 0.277908 Eh
Sum of electronic and zero-point Energies -1123.244448 Eh
Sum of electronic and thermal Energies -1123.223332 Eh
Sum of electronic and thermal Enthalpies -1123.222388 Eh
Sum of electronic and thermal Free Energies -1123.297665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9438 -2.3160 -1.6886 9.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1667 -139.2940 -144.3420 -4.6800 2.5383 4.7389

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