GENERAL INFO

Title: 000029847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 Cl 3 N 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: -1830.58145867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8255 1.8419 -0.1977 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5827 -115.1165 -111.6250 4.9651 -1.3032 0.4877

JOB |

Energies

Energy Value Units
SCF Done: -1830.58146511 Eh
Zero-point correction 0.114333 Eh
Thermal correction to Energy 0.128449 Eh
Thermal correction to Enthalpy 0.129393 Eh
Thermal correction to Gibbs Free Energy 0.069925 Eh
Sum of electronic and zero-point Energies -1830.467132 Eh
Sum of electronic and thermal Energies -1830.453016 Eh
Sum of electronic and thermal Enthalpies -1830.452072 Eh
Sum of electronic and thermal Free Energies -1830.511540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2988 -1.2166 0.0132 2.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2957 -113.1191 -111.6123 7.1891 0.0398 0.0314

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