GENERAL INFO

Title: 000228269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2NO2
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: -1586.97535448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6192 -2.7562 0.6692 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2273 -112.9846 -117.6696 -2.2650 6.1587 1.3406

JOB |

Energies

Energy Value Units
SCF Done: -1586.97538611 Eh
Zero-point correction 0.182069 Eh
Thermal correction to Energy 0.197753 Eh
Thermal correction to Enthalpy 0.198697 Eh
Thermal correction to Gibbs Free Energy 0.137004 Eh
Sum of electronic and zero-point Energies -1586.793317 Eh
Sum of electronic and thermal Energies -1586.777633 Eh
Sum of electronic and thermal Enthalpies -1586.776689 Eh
Sum of electronic and thermal Free Energies -1586.838382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7473 -1.9035 -1.9978 3.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0670 -113.0449 -118.6221 1.2693 5.1683 1.5093

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