GENERAL INFO

Title: 000183014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113592
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: -1543.23640343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8383 0.8318 0.0002 3.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3363 -114.5287 -123.3951 -0.9013 0.0016 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1543.23640392 Eh
Zero-point correction 0.134390 Eh
Thermal correction to Energy 0.148636 Eh
Thermal correction to Enthalpy 0.149580 Eh
Thermal correction to Gibbs Free Energy 0.091293 Eh
Sum of electronic and zero-point Energies -1543.102014 Eh
Sum of electronic and thermal Energies -1543.087768 Eh
Sum of electronic and thermal Enthalpies -1543.086824 Eh
Sum of electronic and thermal Free Energies -1543.145111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8867 0.5621 -0.0002 3.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8856 -113.9387 -123.3942 -1.0929 0.0014 0.0011

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