GENERAL INFO

Title: 000009389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 Br 1 F 21
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: -2488.73645529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2401 -0.9760 0.1791 1.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7961 -189.7104 -192.4003 6.1155 -0.8917 -0.6670

JOB |

Energies

Energy Value Units
SCF Done: -2488.73655736 Eh
Zero-point correction 0.110523 Eh
Thermal correction to Energy 0.142755 Eh
Thermal correction to Enthalpy 0.143699 Eh
Thermal correction to Gibbs Free Energy 0.045548 Eh
Sum of electronic and zero-point Energies -2488.626034 Eh
Sum of electronic and thermal Energies -2488.593803 Eh
Sum of electronic and thermal Enthalpies -2488.592858 Eh
Sum of electronic and thermal Free Energies -2488.691009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3124 -0.8810 0.1503 1.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4291 -190.7794 -192.4381 4.5600 -0.5891 -0.4805

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