GENERAL INFO

Title: 000180102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 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: -1543.24476865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3538 -1.4896 0.0002 1.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0205 -114.6646 -123.3197 -7.1545 0.0007 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1543.24475149 Eh
Zero-point correction 0.134186 Eh
Thermal correction to Energy 0.148481 Eh
Thermal correction to Enthalpy 0.149425 Eh
Thermal correction to Gibbs Free Energy 0.090803 Eh
Sum of electronic and zero-point Energies -1543.110566 Eh
Sum of electronic and thermal Energies -1543.096270 Eh
Sum of electronic and thermal Enthalpies -1543.095326 Eh
Sum of electronic and thermal Free Energies -1543.153948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4016 -1.4775 0.0002 1.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2731 -113.5722 -123.3202 -8.1935 0.0008 -0.0012

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