GENERAL INFO

Title: 000271233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13Cl2NO3
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: -2006.98162763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4782 -0.4976 0.5742 5.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3129 -181.5103 -164.8611 4.7850 -2.1932 -2.9870

JOB |

Energies

Energy Value Units
SCF Done: -2006.98166062 Eh
Zero-point correction 0.282978 Eh
Thermal correction to Energy 0.305676 Eh
Thermal correction to Enthalpy 0.306620 Eh
Thermal correction to Gibbs Free Energy 0.227322 Eh
Sum of electronic and zero-point Energies -2006.698683 Eh
Sum of electronic and thermal Energies -2006.675985 Eh
Sum of electronic and thermal Enthalpies -2006.675041 Eh
Sum of electronic and thermal Free Energies -2006.754338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5071 -0.2379 -0.4429 5.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9997 -179.1336 -166.4843 -6.3529 -1.0176 5.8632

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