GENERAL INFO

Title: 000180409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -816.295822618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1815 1.9934 1.8954 4.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9778 -68.8621 -65.3202 0.7594 -1.7005 3.2105

JOB |

Energies

Energy Value Units
SCF Done: -816.295821423 Eh
Zero-point correction 0.080937 Eh
Thermal correction to Energy 0.089784 Eh
Thermal correction to Enthalpy 0.090728 Eh
Thermal correction to Gibbs Free Energy 0.044273 Eh
Sum of electronic and zero-point Energies -816.214884 Eh
Sum of electronic and thermal Energies -816.206037 Eh
Sum of electronic and thermal Enthalpies -816.205093 Eh
Sum of electronic and thermal Free Energies -816.251548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4134 -0.2056 2.4480 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5322 -70.7226 -63.8996 -5.7499 0.9409 -3.3432

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