GENERAL INFO

Title: 000195329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 O 1
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: -1068.44999256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8332 -2.7707 -0.7810 2.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2265 -91.7430 -96.8377 -2.0796 -11.6945 11.6044

JOB |

Energies

Energy Value Units
SCF Done: -1068.45003052 Eh
Zero-point correction 0.176164 Eh
Thermal correction to Energy 0.188794 Eh
Thermal correction to Enthalpy 0.189738 Eh
Thermal correction to Gibbs Free Energy 0.135085 Eh
Sum of electronic and zero-point Energies -1068.273867 Eh
Sum of electronic and thermal Energies -1068.261236 Eh
Sum of electronic and thermal Enthalpies -1068.260292 Eh
Sum of electronic and thermal Free Energies -1068.314946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2678 -1.4383 -2.3033 2.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8194 -91.8344 -98.4980 12.4570 -1.9590 10.4311

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