GENERAL INFO

Title: 000189271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117065
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: -1680.23443635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4388 -2.4734 1.0678 6.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9753 -123.8399 -114.8772 -1.1727 24.0819 -1.0332

JOB |

Energies

Energy Value Units
SCF Done: -1680.23442203 Eh
Zero-point correction 0.204277 Eh
Thermal correction to Energy 0.221605 Eh
Thermal correction to Enthalpy 0.222549 Eh
Thermal correction to Gibbs Free Energy 0.155361 Eh
Sum of electronic and zero-point Energies -1680.030145 Eh
Sum of electronic and thermal Energies -1680.012817 Eh
Sum of electronic and thermal Enthalpies -1680.011873 Eh
Sum of electronic and thermal Free Energies -1680.079061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2087 -2.8873 1.3529 6.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6696 -119.8955 -114.7311 14.9361 15.3683 5.4055

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