GENERAL INFO

Title: 000090363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1509.69480765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1654 0.0002 -0.0002 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9144 -116.1861 -100.8379 -0.0025 0.0015 5.3462

JOB |

Energies

Energy Value Units
SCF Done: -1509.69476810 Eh
Zero-point correction 0.149223 Eh
Thermal correction to Energy 0.162554 Eh
Thermal correction to Enthalpy 0.163498 Eh
Thermal correction to Gibbs Free Energy 0.107155 Eh
Sum of electronic and zero-point Energies -1509.545545 Eh
Sum of electronic and thermal Energies -1509.532214 Eh
Sum of electronic and thermal Enthalpies -1509.531270 Eh
Sum of electronic and thermal Free Energies -1509.587613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1653 0.0002 0.0001 4.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3702 -114.3417 -102.6824 0.0012 0.0007 -7.3140

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