GENERAL INFO

Title: 000242367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N3
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: -1050.71783081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 2.8085 2.7304 3.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0107 -120.4079 -140.4007 -3.8626 4.3968 -5.0862

JOB |

Energies

Energy Value Units
SCF Done: -1050.71779460 Eh
Zero-point correction 0.359496 Eh
Thermal correction to Energy 0.380541 Eh
Thermal correction to Enthalpy 0.381485 Eh
Thermal correction to Gibbs Free Energy 0.307712 Eh
Sum of electronic and zero-point Energies -1050.358298 Eh
Sum of electronic and thermal Energies -1050.337254 Eh
Sum of electronic and thermal Enthalpies -1050.336309 Eh
Sum of electronic and thermal Free Energies -1050.410083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 -2.7410 2.7733 3.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3741 -123.6319 -141.0580 -8.2154 -5.3008 3.3960

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