GENERAL INFO

Title: 000270674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO
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: -1548.73856631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1857 -3.0222 -0.0001 3.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6442 -113.9172 -114.9740 -14.9758 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1548.73858525 Eh
Zero-point correction 0.165073 Eh
Thermal correction to Energy 0.178291 Eh
Thermal correction to Enthalpy 0.179235 Eh
Thermal correction to Gibbs Free Energy 0.124546 Eh
Sum of electronic and zero-point Energies -1548.573512 Eh
Sum of electronic and thermal Energies -1548.560294 Eh
Sum of electronic and thermal Enthalpies -1548.559350 Eh
Sum of electronic and thermal Free Energies -1548.614039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -3.0274 -0.0001 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7442 -111.4851 -114.9757 -16.7751 -0.0006 0.0000

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