GENERAL INFO

Title: 000023542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 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: -817.271605638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2951 -0.7969 -0.1032 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2275 -70.4157 -75.7974 1.7740 -0.2434 -1.3164

JOB |

Energies

Energy Value Units
SCF Done: -817.271557983 Eh
Zero-point correction 0.088376 Eh
Thermal correction to Energy 0.097483 Eh
Thermal correction to Enthalpy 0.098427 Eh
Thermal correction to Gibbs Free Energy 0.050988 Eh
Sum of electronic and zero-point Energies -817.183182 Eh
Sum of electronic and thermal Energies -817.174075 Eh
Sum of electronic and thermal Enthalpies -817.173131 Eh
Sum of electronic and thermal Free Energies -817.220570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5623 5.1223 -0.0745 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6294 -66.8238 -75.7956 -3.6274 -1.0213 0.9093

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