GENERAL INFO

Title: 000024326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 O 2
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: -1625.06212536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5026 -2.4390 0.1670 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6544 -118.6689 -122.6991 2.9053 -0.1363 -0.6263

JOB |

Energies

Energy Value Units
SCF Done: -1625.06209518 Eh
Zero-point correction 0.189122 Eh
Thermal correction to Energy 0.204623 Eh
Thermal correction to Enthalpy 0.205567 Eh
Thermal correction to Gibbs Free Energy 0.143891 Eh
Sum of electronic and zero-point Energies -1624.872973 Eh
Sum of electronic and thermal Energies -1624.857472 Eh
Sum of electronic and thermal Enthalpies -1624.856528 Eh
Sum of electronic and thermal Free Energies -1624.918204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6798 -2.4010 0.0328 2.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8748 -119.1955 -122.7573 2.2035 0.0525 -0.3148

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