GENERAL INFO

Title: 000055458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 2 Cl 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: -831.232724567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6001 -1.9878 0.0137 2.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1648 -76.3133 -91.7996 4.8075 -0.0330 -0.0375

JOB |

Energies

Energy Value Units
SCF Done: -831.232751864 Eh
Zero-point correction 0.099571 Eh
Thermal correction to Energy 0.111207 Eh
Thermal correction to Enthalpy 0.112151 Eh
Thermal correction to Gibbs Free Energy 0.059906 Eh
Sum of electronic and zero-point Energies -831.133181 Eh
Sum of electronic and thermal Energies -831.121545 Eh
Sum of electronic and thermal Enthalpies -831.120601 Eh
Sum of electronic and thermal Free Energies -831.172845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 0.7569 0.0001 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0578 -77.0638 -91.8003 7.9411 -0.0004 0.0002

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