GENERAL INFO

Title: 000153907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 4 Cl 4 O 2
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: -2500.28626448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5211 0.0000 0.0004 0.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6606 -187.2342 -189.2490 -0.0006 -0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2500.28626448 Eh
Zero-point correction 0.084273 Eh
Thermal correction to Energy 0.106148 Eh
Thermal correction to Enthalpy 0.107092 Eh
Thermal correction to Gibbs Free Energy 0.028062 Eh
Sum of electronic and zero-point Energies -2500.201992 Eh
Sum of electronic and thermal Energies -2500.180117 Eh
Sum of electronic and thermal Enthalpies -2500.179173 Eh
Sum of electronic and thermal Free Energies -2500.258202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5211 0.0000 -0.0004 0.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6291 -187.2343 -189.2490 0.0006 0.0011 0.0001

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