GENERAL INFO

Title: 000148858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 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: -1625.06992510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2810 0.9939 -0.9944 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2875 -104.6506 -118.6002 5.9574 1.6603 5.1725

JOB |

Energies

Energy Value Units
SCF Done: -1625.06994866 Eh
Zero-point correction 0.189523 Eh
Thermal correction to Energy 0.205299 Eh
Thermal correction to Enthalpy 0.206244 Eh
Thermal correction to Gibbs Free Energy 0.145170 Eh
Sum of electronic and zero-point Energies -1624.880425 Eh
Sum of electronic and thermal Energies -1624.864649 Eh
Sum of electronic and thermal Enthalpies -1624.863705 Eh
Sum of electronic and thermal Free Energies -1624.924779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3054 0.2840 -1.3360 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3496 -104.2314 -118.9555 5.5302 -2.6376 -4.4499

Report data Creative Commons License
This HTML file Creative Commons License