GENERAL INFO

Title: 000092818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 2 Cl 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: -564.626291226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0976 -1.4951 0.2877 1.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2362 -55.7204 -54.0408 -0.6617 0.1402 0.7680

JOB |

Energies

Energy Value Units
SCF Done: -564.626268633 Eh
Zero-point correction 0.046294 Eh
Thermal correction to Energy 0.052688 Eh
Thermal correction to Enthalpy 0.053633 Eh
Thermal correction to Gibbs Free Energy 0.012596 Eh
Sum of electronic and zero-point Energies -564.579975 Eh
Sum of electronic and thermal Energies -564.573580 Eh
Sum of electronic and thermal Enthalpies -564.572636 Eh
Sum of electronic and thermal Free Energies -564.613672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2121 -1.5037 -0.1454 1.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0901 -56.4912 -53.9227 1.0213 -0.1850 -0.6434

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