GENERAL INFO

Title: 000002722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 1 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: -1395.26149438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6767 -1.0695 0.0000 1.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6585 -93.6028 -90.9239 -2.6151 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1395.26146402 Eh
Zero-point correction 0.117271 Eh
Thermal correction to Energy 0.127892 Eh
Thermal correction to Enthalpy 0.128836 Eh
Thermal correction to Gibbs Free Energy 0.080297 Eh
Sum of electronic and zero-point Energies -1395.144193 Eh
Sum of electronic and thermal Energies -1395.133572 Eh
Sum of electronic and thermal Enthalpies -1395.132628 Eh
Sum of electronic and thermal Free Energies -1395.181167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9382 0.8491 0.0000 1.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3211 -94.0020 -90.9226 -3.2477 -0.0001 0.0004

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