GENERAL INFO

Title: 000148538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 2 Cl 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: -603.880669568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.1511 -0.9259 3.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7774 -61.6780 -60.4589 0.0002 -0.0002 -1.7736

JOB |

Energies

Energy Value Units
SCF Done: -603.880665223 Eh
Zero-point correction 0.074468 Eh
Thermal correction to Energy 0.082168 Eh
Thermal correction to Enthalpy 0.083113 Eh
Thermal correction to Gibbs Free Energy 0.038596 Eh
Sum of electronic and zero-point Energies -603.806198 Eh
Sum of electronic and thermal Energies -603.798497 Eh
Sum of electronic and thermal Enthalpies -603.797553 Eh
Sum of electronic and thermal Free Energies -603.842069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7664 1.7705 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7770 -62.5263 -58.7936 0.0000 0.0001 -1.8025

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