GENERAL INFO

Title: 000002712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 3 O 1
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: -1316.32904872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8263 1.4348 1.6370 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5508 -136.6500 -122.3279 -11.7188 -0.9120 10.1484

JOB |

Energies

Energy Value Units
SCF Done: -1316.32911132 Eh
Zero-point correction 0.263747 Eh
Thermal correction to Energy 0.282447 Eh
Thermal correction to Enthalpy 0.283391 Eh
Thermal correction to Gibbs Free Energy 0.216418 Eh
Sum of electronic and zero-point Energies -1316.065364 Eh
Sum of electronic and thermal Energies -1316.046665 Eh
Sum of electronic and thermal Enthalpies -1316.045720 Eh
Sum of electronic and thermal Free Energies -1316.112694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5286 -3.2467 -1.5615 4.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7422 -119.9268 -122.1321 12.7319 -4.5195 9.0064

Report data Creative Commons License
This HTML file Creative Commons License