GENERAL INFO

Title: 000141288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 1 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: -100.796599092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3979 -0.0012 -0.0008 0.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2267 -47.1439 -47.1439 0.0005 0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.796620076 Eh
Zero-point correction 0.008679 Eh
Thermal correction to Energy 0.013750 Eh
Thermal correction to Enthalpy 0.014694 Eh
Thermal correction to Gibbs Free Energy -0.016455 Eh
Sum of electronic and zero-point Energies -100.787941 Eh
Sum of electronic and thermal Energies -100.782870 Eh
Sum of electronic and thermal Enthalpies -100.781926 Eh
Sum of electronic and thermal Free Energies -100.813075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1000 -0.1629 -0.3490 0.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3514 -45.0778 -37.4764 1.2791 2.7672 4.4686

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