GENERAL INFO

Title: 000027594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18407
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: -1181.61102604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7458 -4.8278 -0.0494 8.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5364 -98.7717 -107.0798 -1.0223 5.2767 1.9081

JOB |

Energies

Energy Value Units
SCF Done: -1181.61104948 Eh
Zero-point correction 0.186630 Eh
Thermal correction to Energy 0.200867 Eh
Thermal correction to Enthalpy 0.201811 Eh
Thermal correction to Gibbs Free Energy 0.143509 Eh
Sum of electronic and zero-point Energies -1181.424419 Eh
Sum of electronic and thermal Energies -1181.410182 Eh
Sum of electronic and thermal Enthalpies -1181.409238 Eh
Sum of electronic and thermal Free Energies -1181.467540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3181 -5.3758 -0.0379 8.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4321 -96.6490 -107.0625 1.9366 5.4861 1.3789

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