GENERAL INFO

Title: 000236800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrClO
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: -857.716196187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8303 1.0212 -0.1117 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3203 -76.3694 -83.0360 1.1186 -1.4265 3.4325

JOB |

Energies

Energy Value Units
SCF Done: -857.716216556 Eh
Zero-point correction 0.138930 Eh
Thermal correction to Energy 0.149870 Eh
Thermal correction to Enthalpy 0.150814 Eh
Thermal correction to Gibbs Free Energy 0.099683 Eh
Sum of electronic and zero-point Energies -857.577287 Eh
Sum of electronic and thermal Energies -857.566347 Eh
Sum of electronic and thermal Enthalpies -857.565403 Eh
Sum of electronic and thermal Free Energies -857.616534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 -0.9762 0.0520 1.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9143 -77.6381 -81.8530 1.4091 1.4026 -4.2825

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