GENERAL INFO

Title: 000227788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClN2O2
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: -1295.76339170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6044 -2.1099 0.0007 6.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5976 -133.1417 -114.4923 -0.7699 -0.0115 0.0360

JOB |

Energies

Energy Value Units
SCF Done: -1295.76335657 Eh
Zero-point correction 0.202750 Eh
Thermal correction to Energy 0.216929 Eh
Thermal correction to Enthalpy 0.217874 Eh
Thermal correction to Gibbs Free Energy 0.160455 Eh
Sum of electronic and zero-point Energies -1295.560607 Eh
Sum of electronic and thermal Energies -1295.546427 Eh
Sum of electronic and thermal Enthalpies -1295.545483 Eh
Sum of electronic and thermal Free Energies -1295.602902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4084 -2.6458 0.0032 6.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7762 -132.9053 -114.4926 -3.5320 -0.0045 0.0521

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