GENERAL INFO

Title: 000255500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9Cl2NO2
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: -1739.18531203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4372 0.8297 -1.1338 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8242 -135.9412 -135.1465 -3.2341 3.9454 -2.5991

JOB |

Energies

Energy Value Units
SCF Done: -1739.18534489 Eh
Zero-point correction 0.205606 Eh
Thermal correction to Energy 0.222982 Eh
Thermal correction to Enthalpy 0.223926 Eh
Thermal correction to Gibbs Free Energy 0.158053 Eh
Sum of electronic and zero-point Energies -1738.979739 Eh
Sum of electronic and thermal Energies -1738.962363 Eh
Sum of electronic and thermal Enthalpies -1738.961419 Eh
Sum of electronic and thermal Free Energies -1739.027292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3050 1.6925 -0.0139 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6640 -132.1306 -138.1656 7.1982 0.0050 0.0345

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