GENERAL INFO

Title: 000186655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 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: -1508.37970470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4213 3.1604 0.0900 5.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9071 -101.2015 -104.6525 -1.4760 2.1077 -0.5005

JOB |

Energies

Energy Value Units
SCF Done: -1508.37967680 Eh
Zero-point correction 0.126588 Eh
Thermal correction to Energy 0.139001 Eh
Thermal correction to Enthalpy 0.139945 Eh
Thermal correction to Gibbs Free Energy 0.086588 Eh
Sum of electronic and zero-point Energies -1508.253089 Eh
Sum of electronic and thermal Energies -1508.240676 Eh
Sum of electronic and thermal Enthalpies -1508.239731 Eh
Sum of electronic and thermal Free Energies -1508.293089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4778 -4.1766 0.0629 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2811 -101.6578 -104.7173 3.1564 -2.0505 -0.1493

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