GENERAL INFO

Title: 000158264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 4
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: -2312.91426172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8189 -0.9468 0.0000 1.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9270 -138.3100 -127.1238 -0.8939 0.0021 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -2312.91426047 Eh
Zero-point correction 0.129006 Eh
Thermal correction to Energy 0.144140 Eh
Thermal correction to Enthalpy 0.145084 Eh
Thermal correction to Gibbs Free Energy 0.083575 Eh
Sum of electronic and zero-point Energies -2312.785255 Eh
Sum of electronic and thermal Energies -2312.770120 Eh
Sum of electronic and thermal Enthalpies -2312.769176 Eh
Sum of electronic and thermal Free Energies -2312.830686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8267 0.9399 0.0000 1.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4038 -138.1804 -127.1238 0.7498 -0.0021 -0.0054

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