GENERAL INFO

Title: 000044649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Br 1 Cl 3 O 4
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: -1965.04301554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2001 1.4499 -1.3922 3.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9236 -117.4482 -122.1557 4.6984 -3.8292 -0.6171

JOB |

Energies

Energy Value Units
SCF Done: -1965.04297546 Eh
Zero-point correction 0.145412 Eh
Thermal correction to Energy 0.162503 Eh
Thermal correction to Enthalpy 0.163447 Eh
Thermal correction to Gibbs Free Energy 0.096380 Eh
Sum of electronic and zero-point Energies -1964.897564 Eh
Sum of electronic and thermal Energies -1964.880472 Eh
Sum of electronic and thermal Enthalpies -1964.879528 Eh
Sum of electronic and thermal Free Energies -1964.946596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2646 0.8216 1.7163 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9244 -121.5385 -118.8671 3.1607 6.5143 -1.4454

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