GENERAL INFO

Title: 000184002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 2 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: -908.573216674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7230 0.2249 0.2633 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2328 -108.2655 -95.9640 0.1136 -0.6540 -3.9482

JOB |

Energies

Energy Value Units
SCF Done: -908.573186677 Eh
Zero-point correction 0.135114 Eh
Thermal correction to Energy 0.148353 Eh
Thermal correction to Enthalpy 0.149298 Eh
Thermal correction to Gibbs Free Energy 0.090364 Eh
Sum of electronic and zero-point Energies -908.438073 Eh
Sum of electronic and thermal Energies -908.424833 Eh
Sum of electronic and thermal Enthalpies -908.423889 Eh
Sum of electronic and thermal Free Energies -908.482822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7232 -0.3431 -0.0260 3.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1836 -109.3923 -94.8171 -0.3327 -1.3784 -0.1724

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