GENERAL INFO

Title: 000270811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClN2O
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: -1220.64227266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 5.4315 -0.1150 5.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8369 -119.7595 -117.2637 -0.7760 -0.3784 -1.8581

JOB |

Energies

Energy Value Units
SCF Done: -1220.64227533 Eh
Zero-point correction 0.198199 Eh
Thermal correction to Energy 0.214015 Eh
Thermal correction to Enthalpy 0.214959 Eh
Thermal correction to Gibbs Free Energy 0.154220 Eh
Sum of electronic and zero-point Energies -1220.444076 Eh
Sum of electronic and thermal Energies -1220.428261 Eh
Sum of electronic and thermal Enthalpies -1220.427316 Eh
Sum of electronic and thermal Free Energies -1220.488055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8817 -5.0123 2.1138 5.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2687 -121.1768 -116.5927 2.9050 -0.6977 -0.0743

Report data Creative Commons License
This HTML file Creative Commons License