GENERAL INFO

Title: 000028462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -894.553141912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6145 1.6918 -0.2209 1.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4639 -83.0537 -88.7007 -3.1535 0.4790 -0.9150

JOB |

Energies

Energy Value Units
SCF Done: -894.553161559 Eh
Zero-point correction 0.121172 Eh
Thermal correction to Energy 0.132571 Eh
Thermal correction to Enthalpy 0.133515 Eh
Thermal correction to Gibbs Free Energy 0.080674 Eh
Sum of electronic and zero-point Energies -894.431989 Eh
Sum of electronic and thermal Energies -894.420591 Eh
Sum of electronic and thermal Enthalpies -894.419647 Eh
Sum of electronic and thermal Free Energies -894.472488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6245 -1.7024 -0.0115 1.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3465 -83.7220 -88.8447 4.4561 -0.0333 -0.1073

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