GENERAL INFO

Title: 000191338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 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: -1088.32944496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 -1.9895 -1.4046 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3754 -77.8126 -100.6743 4.6349 0.5004 -6.6097

JOB |

Energies

Energy Value Units
SCF Done: -1088.32943408 Eh
Zero-point correction 0.163564 Eh
Thermal correction to Energy 0.176420 Eh
Thermal correction to Enthalpy 0.177364 Eh
Thermal correction to Gibbs Free Energy 0.123057 Eh
Sum of electronic and zero-point Energies -1088.165870 Eh
Sum of electronic and thermal Energies -1088.153014 Eh
Sum of electronic and thermal Enthalpies -1088.152070 Eh
Sum of electronic and thermal Free Energies -1088.206377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 2.0367 -1.3585 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2382 -76.9060 -100.2677 2.8595 -0.8781 6.8182

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