GENERAL INFO

Title: 000233972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrClO2
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: -970.902422660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5593 0.6675 -0.5469 1.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2122 -90.6940 -93.0470 5.1280 4.7400 -0.3483

JOB |

Energies

Energy Value Units
SCF Done: -970.902460955 Eh
Zero-point correction 0.150356 Eh
Thermal correction to Energy 0.162180 Eh
Thermal correction to Enthalpy 0.163125 Eh
Thermal correction to Gibbs Free Energy 0.110201 Eh
Sum of electronic and zero-point Energies -970.752105 Eh
Sum of electronic and thermal Energies -970.740281 Eh
Sum of electronic and thermal Enthalpies -970.739336 Eh
Sum of electronic and thermal Free Energies -970.792259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6070 0.1939 0.7466 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1634 -88.7662 -92.5598 -3.4293 3.5220 -0.0089

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