GENERAL INFO

Title: 000135629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 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: -1677.82734262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8832 1.2125 0.0001 3.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0251 -128.7733 -128.3952 17.1142 0.0031 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1677.82734960 Eh
Zero-point correction 0.159857 Eh
Thermal correction to Energy 0.174100 Eh
Thermal correction to Enthalpy 0.175044 Eh
Thermal correction to Gibbs Free Energy 0.118068 Eh
Sum of electronic and zero-point Energies -1677.667492 Eh
Sum of electronic and thermal Energies -1677.653250 Eh
Sum of electronic and thermal Enthalpies -1677.652306 Eh
Sum of electronic and thermal Free Energies -1677.709282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8409 1.3087 -0.0001 3.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3221 -129.9485 -128.3951 -16.0676 0.0033 0.0012

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