GENERAL INFO

Title: 000067902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 1 F 4 I 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: -499.910999885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4779 0.3301 0.0031 0.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3008 -67.6259 -70.5178 5.5698 -0.0016 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -499.910976150 Eh
Zero-point correction 0.021038 Eh
Thermal correction to Energy 0.029822 Eh
Thermal correction to Enthalpy 0.030766 Eh
Thermal correction to Gibbs Free Energy -0.015893 Eh
Sum of electronic and zero-point Energies -499.889938 Eh
Sum of electronic and thermal Energies -499.881154 Eh
Sum of electronic and thermal Enthalpies -499.880210 Eh
Sum of electronic and thermal Free Energies -499.926869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5613 -0.1486 -0.0031 0.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8969 -70.4574 -70.5187 -2.2079 0.0032 -0.0002

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