GENERAL INFO

Title: 000184161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 Cl 3 N 2 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: -1888.19032991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3316 2.1303 3.3375 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1790 -122.8657 -117.7709 5.9175 -2.5585 -0.2153

JOB |

Energies

Energy Value Units
SCF Done: -1888.19036878 Eh
Zero-point correction 0.175143 Eh
Thermal correction to Energy 0.192060 Eh
Thermal correction to Enthalpy 0.193004 Eh
Thermal correction to Gibbs Free Energy 0.124816 Eh
Sum of electronic and zero-point Energies -1888.015226 Eh
Sum of electronic and thermal Energies -1887.998309 Eh
Sum of electronic and thermal Enthalpies -1887.997365 Eh
Sum of electronic and thermal Free Energies -1888.065552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7508 1.7792 3.7041 4.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8951 -120.3069 -117.9125 2.5889 -8.3136 1.0540

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