GENERAL INFO

Title: 000089027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 Cl 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: -892.423560773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3158 0.1914 -0.0216 1.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7468 -70.3685 -80.7855 11.2563 -0.6705 -0.6547

JOB |

Energies

Energy Value Units
SCF Done: -892.423589955 Eh
Zero-point correction 0.092306 Eh
Thermal correction to Energy 0.102453 Eh
Thermal correction to Enthalpy 0.103397 Eh
Thermal correction to Gibbs Free Energy 0.053993 Eh
Sum of electronic and zero-point Energies -892.331284 Eh
Sum of electronic and thermal Energies -892.321137 Eh
Sum of electronic and thermal Enthalpies -892.320193 Eh
Sum of electronic and thermal Free Energies -892.369597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2203 -0.5279 -0.0195 1.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3385 -63.9769 -80.8296 -0.6206 -0.1148 -0.0411

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