GENERAL INFO

Title: 000260337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159582
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: -1548.71090015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4348 1.9944 -0.0018 5.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4139 -115.8846 -115.2767 -0.7439 -0.0076 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1548.71090170 Eh
Zero-point correction 0.163542 Eh
Thermal correction to Energy 0.177510 Eh
Thermal correction to Enthalpy 0.178454 Eh
Thermal correction to Gibbs Free Energy 0.122420 Eh
Sum of electronic and zero-point Energies -1548.547360 Eh
Sum of electronic and thermal Energies -1548.533392 Eh
Sum of electronic and thermal Enthalpies -1548.532448 Eh
Sum of electronic and thermal Free Energies -1548.588482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4496 1.9538 0.0018 5.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0409 -116.5699 -115.2768 1.1816 -0.0091 -0.0001

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