GENERAL INFO

Title: 000182135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 2 F 8
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: -1281.40366873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4058 1.7229 -0.0006 1.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4772 -136.0065 -146.1251 -4.3192 0.0011 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1281.40369102 Eh
Zero-point correction 0.090999 Eh
Thermal correction to Energy 0.110230 Eh
Thermal correction to Enthalpy 0.111174 Eh
Thermal correction to Gibbs Free Energy 0.041709 Eh
Sum of electronic and zero-point Energies -1281.312692 Eh
Sum of electronic and thermal Energies -1281.293461 Eh
Sum of electronic and thermal Enthalpies -1281.292517 Eh
Sum of electronic and thermal Free Energies -1281.361982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7551 -1.6012 -0.0006 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1535 -140.1473 -146.1263 -5.3511 -0.0020 0.0061

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