GENERAL INFO

Title: 000085511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54219
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: -1181.61238545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3692 3.8644 0.2893 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5176 -113.1265 -105.1108 3.6334 -0.5076 -4.3542

JOB |

Energies

Energy Value Units
SCF Done: -1181.61242303 Eh
Zero-point correction 0.186461 Eh
Thermal correction to Energy 0.200465 Eh
Thermal correction to Enthalpy 0.201409 Eh
Thermal correction to Gibbs Free Energy 0.144084 Eh
Sum of electronic and zero-point Energies -1181.425962 Eh
Sum of electronic and thermal Energies -1181.411958 Eh
Sum of electronic and thermal Enthalpies -1181.411014 Eh
Sum of electronic and thermal Free Energies -1181.468339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0557 -4.1604 -0.5898 5.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9697 -113.7327 -105.7874 -1.6890 0.7332 -5.0510

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