GENERAL INFO

Title: 000228606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl2NO
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: -1358.42840019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1542 -0.5300 0.0446 1.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5244 -82.8016 -82.2721 -16.6438 2.2475 2.2693

JOB |

Energies

Energy Value Units
SCF Done: -1358.42842655 Eh
Zero-point correction 0.134247 Eh
Thermal correction to Energy 0.145623 Eh
Thermal correction to Enthalpy 0.146567 Eh
Thermal correction to Gibbs Free Energy 0.095411 Eh
Sum of electronic and zero-point Energies -1358.294179 Eh
Sum of electronic and thermal Energies -1358.282803 Eh
Sum of electronic and thermal Enthalpies -1358.281859 Eh
Sum of electronic and thermal Free Energies -1358.333016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2593 -0.1352 0.1039 1.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0941 -73.9308 -81.9149 -11.9734 2.3802 3.4384

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