GENERAL INFO

Title: 000027183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Br 3 Cl 1 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: -1067.51997256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4069 -0.6089 0.1617 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8796 -129.7752 -130.6602 2.2503 0.7889 -1.2066

JOB |

Energies

Energy Value Units
SCF Done: -1067.51994051 Eh
Zero-point correction 0.117230 Eh
Thermal correction to Energy 0.133508 Eh
Thermal correction to Enthalpy 0.134453 Eh
Thermal correction to Gibbs Free Energy 0.068227 Eh
Sum of electronic and zero-point Energies -1067.402711 Eh
Sum of electronic and thermal Energies -1067.386432 Eh
Sum of electronic and thermal Enthalpies -1067.385488 Eh
Sum of electronic and thermal Free Energies -1067.451713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2557 -1.2726 -0.2999 4.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3258 -131.3043 -131.0346 4.0143 2.0216 -1.9244

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