GENERAL INFO

Title: 000262511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Br2Cl2N
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: -1231.50948014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1053 0.6800 -0.0012 3.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7727 -91.0754 -99.2165 -5.7943 0.0033 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1231.50946748 Eh
Zero-point correction 0.076118 Eh
Thermal correction to Energy 0.087479 Eh
Thermal correction to Enthalpy 0.088423 Eh
Thermal correction to Gibbs Free Energy 0.036354 Eh
Sum of electronic and zero-point Energies -1231.433350 Eh
Sum of electronic and thermal Energies -1231.421988 Eh
Sum of electronic and thermal Enthalpies -1231.421044 Eh
Sum of electronic and thermal Free Energies -1231.473114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6019 1.8258 -0.0012 3.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1194 -94.9645 -99.2170 2.2327 -0.0039 -0.0019

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