GENERAL INFO

Title: 000118018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 2 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: -1181.60010508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4306 3.5372 -2.4294 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1429 -110.0664 -106.5366 -13.8339 -0.4338 3.7513

JOB |

Energies

Energy Value Units
SCF Done: -1181.60006753 Eh
Zero-point correction 0.183289 Eh
Thermal correction to Energy 0.197995 Eh
Thermal correction to Enthalpy 0.198940 Eh
Thermal correction to Gibbs Free Energy 0.139320 Eh
Sum of electronic and zero-point Energies -1181.416778 Eh
Sum of electronic and thermal Energies -1181.402072 Eh
Sum of electronic and thermal Enthalpies -1181.401128 Eh
Sum of electronic and thermal Free Energies -1181.460748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2110 -3.6506 2.6426 6.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2154 -107.6343 -107.2609 15.7869 -2.0037 4.5279

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