GENERAL INFO

Title: 000292746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2NO2
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: -1625.06150242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1937 -1.6349 0.0378 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5070 -116.3690 -117.8267 4.5178 2.0424 -4.6016

JOB |

Energies

Energy Value Units
SCF Done: -1625.06149812 Eh
Zero-point correction 0.189366 Eh
Thermal correction to Energy 0.204970 Eh
Thermal correction to Enthalpy 0.205914 Eh
Thermal correction to Gibbs Free Energy 0.144576 Eh
Sum of electronic and zero-point Energies -1624.872132 Eh
Sum of electronic and thermal Energies -1624.856529 Eh
Sum of electronic and thermal Enthalpies -1624.855584 Eh
Sum of electronic and thermal Free Energies -1624.916922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1682 -1.6666 0.0825 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6957 -114.7032 -118.5128 -5.1947 2.5361 4.3331

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