GENERAL INFO

Title: 000248776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150328
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: -1123.57018751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 1.0336 6.2037 6.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4059 -164.0025 -144.0702 5.5029 11.4829 -20.7275

JOB |

Energies

Energy Value Units
SCF Done: -1123.57020067 Eh
Zero-point correction 0.330796 Eh
Thermal correction to Energy 0.352000 Eh
Thermal correction to Enthalpy 0.352944 Eh
Thermal correction to Gibbs Free Energy 0.276970 Eh
Sum of electronic and zero-point Energies -1123.239405 Eh
Sum of electronic and thermal Energies -1123.218201 Eh
Sum of electronic and thermal Enthalpies -1123.217257 Eh
Sum of electronic and thermal Free Energies -1123.293230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0429 -0.1241 -6.2362 6.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8932 -154.3764 -148.6879 -8.8468 16.9509 18.9140

Report data Creative Commons License
This HTML file Creative Commons License