GENERAL INFO

Title: 000072910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 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: -1661.92406056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3851 2.8060 -0.0009 2.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2184 -127.9906 -124.8887 2.2612 -0.0076 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1661.92405134 Eh
Zero-point correction 0.174078 Eh
Thermal correction to Energy 0.189114 Eh
Thermal correction to Enthalpy 0.190058 Eh
Thermal correction to Gibbs Free Energy 0.130865 Eh
Sum of electronic and zero-point Energies -1661.749974 Eh
Sum of electronic and thermal Energies -1661.734937 Eh
Sum of electronic and thermal Enthalpies -1661.733993 Eh
Sum of electronic and thermal Free Energies -1661.793186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3483 -2.8107 0.0009 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8500 -127.3440 -124.8887 -0.5735 0.0073 -0.0104

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