GENERAL INFO

Title: 000187853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 1 Cl 9
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: -4609.77367500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 0.2164 0.0062 0.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6324 -194.8578 -196.5508 0.6380 0.0183 0.0487

JOB |

Energies

Energy Value Units
SCF Done: -4609.77367478 Eh
Zero-point correction 0.080936 Eh
Thermal correction to Energy 0.103488 Eh
Thermal correction to Enthalpy 0.104432 Eh
Thermal correction to Gibbs Free Energy 0.024876 Eh
Sum of electronic and zero-point Energies -4609.692739 Eh
Sum of electronic and thermal Energies -4609.670187 Eh
Sum of electronic and thermal Enthalpies -4609.669243 Eh
Sum of electronic and thermal Free Energies -4609.748799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1628 -0.2195 -0.0002 0.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6427 -194.9221 -196.5522 0.5809 0.0004 0.0011

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