GENERAL INFO

Title: 000063335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 3 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: -1235.74211506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.6422 0.4885 0.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8869 -115.9928 -114.5620 -12.8986 9.9821 3.7308

JOB |

Energies

Energy Value Units
SCF Done: -1235.74210607 Eh
Zero-point correction 0.179568 Eh
Thermal correction to Energy 0.194324 Eh
Thermal correction to Enthalpy 0.195268 Eh
Thermal correction to Gibbs Free Energy 0.136465 Eh
Sum of electronic and zero-point Energies -1235.562538 Eh
Sum of electronic and thermal Energies -1235.547782 Eh
Sum of electronic and thermal Enthalpies -1235.546838 Eh
Sum of electronic and thermal Free Energies -1235.605641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1373 -0.7950 0.0196 0.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0726 -112.7469 -111.4785 19.0544 -0.0471 -0.0002

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