GENERAL INFO

Title: 000139464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 2 Cl 2 Si 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: -1236.15295461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7194 0.0002 0.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3452 -70.5091 -72.1851 0.0000 -0.0014 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1236.15295461 Eh
Zero-point correction 0.005299 Eh
Thermal correction to Energy 0.012752 Eh
Thermal correction to Enthalpy 0.013696 Eh
Thermal correction to Gibbs Free Energy -0.030339 Eh
Sum of electronic and zero-point Energies -1236.147656 Eh
Sum of electronic and thermal Energies -1236.140203 Eh
Sum of electronic and thermal Enthalpies -1236.139259 Eh
Sum of electronic and thermal Free Energies -1236.183294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7194 -0.0006 0.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3452 -71.0798 -72.1851 0.0000 0.0000 -0.0002

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