GENERAL INFO

Title: 000124471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 N 2 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: -1680.28565541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 2.5066 1.7435 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5288 -110.8848 -126.1809 12.1332 1.3061 2.5549

JOB |

Energies

Energy Value Units
SCF Done: -1680.28565236 Eh
Zero-point correction 0.204543 Eh
Thermal correction to Energy 0.221697 Eh
Thermal correction to Enthalpy 0.222641 Eh
Thermal correction to Gibbs Free Energy 0.156823 Eh
Sum of electronic and zero-point Energies -1680.081109 Eh
Sum of electronic and thermal Energies -1680.063956 Eh
Sum of electronic and thermal Enthalpies -1680.063012 Eh
Sum of electronic and thermal Free Energies -1680.128830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2761 -2.4173 1.8525 3.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5697 -110.4562 -125.8235 10.2572 -1.6697 -3.1917

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