GENERAL INFO

Title: 000164590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Br 4 F 6
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: -804.206671784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -1.2259 0.0032 1.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6253 -111.5008 -113.1567 -0.0212 7.5294 0.0824

JOB |

Energies

Energy Value Units
SCF Done: -804.206669831 Eh
Zero-point correction 0.038965 Eh
Thermal correction to Energy 0.054839 Eh
Thermal correction to Enthalpy 0.055783 Eh
Thermal correction to Gibbs Free Energy -0.006986 Eh
Sum of electronic and zero-point Energies -804.167704 Eh
Sum of electronic and thermal Energies -804.151831 Eh
Sum of electronic and thermal Enthalpies -804.150886 Eh
Sum of electronic and thermal Free Energies -804.213656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 1.2245 -0.0027 1.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9502 -112.1780 -118.8317 -0.0046 -6.2046 0.0024

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