GENERAL INFO

Title: 000179548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 Cl 3 N 2 O 2
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: -2000.26048707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8798 2.3099 1.6256 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4627 -120.7497 -133.4948 -7.6074 1.4339 4.2366

JOB |

Energies

Energy Value Units
SCF Done: -2000.26042489 Eh
Zero-point correction 0.161858 Eh
Thermal correction to Energy 0.179784 Eh
Thermal correction to Enthalpy 0.180729 Eh
Thermal correction to Gibbs Free Energy 0.111680 Eh
Sum of electronic and zero-point Energies -2000.098567 Eh
Sum of electronic and thermal Energies -2000.080641 Eh
Sum of electronic and thermal Enthalpies -2000.079696 Eh
Sum of electronic and thermal Free Energies -2000.148745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9222 2.7343 -0.5846 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9654 -119.1389 -134.2163 5.3020 4.8051 1.2894

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